4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride

C61H88ClN9O11 — CID 159625613

IUPAC4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride
SMILESC.C.C.CC(C)(C)OC(=O)NCc1ccnc(-c2ccc(C(=O)O)cc2)c1.COCCN.COCCNC(=O)c1ccc(-c2cc(CN)ccn2)cc1.COCCNC(=O)c1ccc(-c2cc(CNC(=O)OC(C)(C)C)ccn2)cc1.Cl
InChIInChI=1S/C21H27N3O4.C18H20N2O4.C16H19N3O2.C3H9NO.3CH4.ClH/c1-21(2,3)28-20(26)24-14-15-9-10-22-18(13-15)16-5-7-17(8-6-16)19(25)23-11-12-27-4;1-18(2,3)24-17(23)20-11-12-8-9-19-15(10-12)13-4-6-14(7-5-13)16(21)22;1-21-9-8-19-16(20)14-4-2-13(3-5-14)15-10-12(11-17)6-7-18-15;1-5-3-2-4;;;;/h5-10,13H,11-12,14H2,1-4H3,(H,23,25)(H,24,26);4-10H,11H2,1-3H3,(H,20,23)(H,21,22);2-7,10H,8-9,11,17H2,1H3,(H,19,20);2-4H2,1H3;3*1H4;1H
InChIKeyCCISJTHTKJPXFW-UHFFFAOYSA-N
MW1158.88 g/mol
LogP10.13
Rot. Bonds19

About 4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride

4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride (PubChem CID 159625613) has the molecular formula C61H88ClN9O11 and a molecular weight of 1158.88 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride
PubChem CID159625613
Molecular FormulaC61H88ClN9O11
Molecular Weight1158.88 g/mol
Exact Mass1157.63
IUPAC Name4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride
SMILESC.C.C.CC(C)(C)OC(=O)NCc1ccnc(-c2ccc(C(=O)O)cc2)c1.COCCN.COCCNC(=O)c1ccc(-c2cc(CN)ccn2)cc1.COCCNC(=O)c1ccc(-c2cc(CNC(=O)OC(C)(C)C)ccn2)cc1.Cl
InChIInChI=1S/C21H27N3O4.C18H20N2O4.C16H19N3O2.C3H9NO.3CH4.ClH/c1-21(2,3)28-20(26)24-14-15-9-10-22-18(13-15)16-5-7-17(8-6-16)19(25)23-11-12-27-4;1-18(2,3)24-17(23)20-11-12-8-9-19-15(10-12)13-4-6-14(7-5-13)16(21)22;1-21-9-8-19-16(20)14-4-2-13(3-5-14)15-10-12(11-17)6-7-18-15;1-5-3-2-4;;;;/h5-10,13H,11-12,14H2,1-4H3,(H,23,25)(H,24,26);4-10H,11H2,1-3H3,(H,20,23)(H,21,22);2-7,10H,8-9,11,17H2,1H3,(H,19,20);2-4H2,1H3;3*1H4;1H
InChIKeyCCISJTHTKJPXFW-UHFFFAOYSA-N
XLogP10.13
TPSA290.56 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001158.88
LogP ≤ 510.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-Altritol, 1,2,5,6-tetradeoxy-1,6-diphenyl-2,5-bis((2-(((2-pyridinylmethoxy)carbonyl)amino)benzoyl)amino)-
CID 468435
2-pyridylmethyl N-[2-[[(1S,2S,3R,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2,3-dihydroxy-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471257
2-pyridylmethyl N-[2-[[(1S,2R,3S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2,3-dihydroxy-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471251
2-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2-hydroxy-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471254
2-pyridylmethyl N-[2-[[(1S,3S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-3-hydroxy-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471262
3-pyridylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(2-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamate
CID 471272
2-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(2-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamoyl]phenyl]carbamate
CID 468437
2-pyridylmethyl N-[2-[[(1S,2S,5R)-1-benzyl-2-hydroxy-6-phenyl-5-[[2-(2-pyridylmethoxycarbonylamino)benzoyl]amino]hexyl]carbamoyl]phenyl]carbamate
CID 465226
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-4-(hydroxydipyridin-2-ylmethyl)benzamide [86]
CID 53340424
US8609678, 4-(ethoxydipyridin-2-ylmethyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [110]
CID 87356212
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459600
methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459604

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride (CID 159625613) is 4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride is C.C.C.CC(C)(C)OC(=O)NCc1ccnc(-c2ccc(C(=O)O)cc2)c1.COCCN.COCCNC(=O)c1ccc(-c2cc(CN)ccn2)cc1.COCCNC(=O)c1ccc(-c2cc(CNC(=O)OC(C)(C)C)ccn2)cc1.Cl.
What is the InChIKey of 4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride?
The InChIKey is CCISJTHTKJPXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4.C18H20N2O4.C16H19N3O2.C3H9NO.3CH4.ClH/c1-21(2,3)28-20(26)24-14-15-9-10-22-18(13-15)16-5-7-17(8-6-16)19(25)23-11-12-27-4;1-18(2,3)24-17(23)20-11-12-8-9-19-15(10-12)13-4-6-14(7-5-13)16(21)22;1-21-9-8-19-16(20)14-4-2-13(3-5-14)15-10-12(11-17)6-7-18-15;1-5-3-2-4;;;;/h5-10,13H,11-12,14H2,1-4H3,(H,23,25)(H,24,26);4-10H,11H2,1-3H3,(H,20,23)(H,21,22);2-7,10H,8-9,11,17H2,1H3,(H,19,20);2-4H2,1H3;3*1H4;1H.
What are the key properties of 4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride?
4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride has a molecular weight of 1158.88 g/mol, XLogP of 10.13, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride is sourced from PubChem (CID 159625613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).