methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate

C36H46N4O4 — CID 23853434

IUPACmethyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate
SMILESCOCC(=O)Nc1cc(-c2cccc(CN(C(=O)OC)C3CCC(N)CC3)c2)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C36H46N4O4/c1-43-25-35(41)38-33-23-30(11-16-34(33)39-19-17-27(18-20-39)21-26-7-4-3-5-8-26)29-10-6-9-28(22-29)24-40(36(42)44-2)32-14-12-31(37)13-15-32/h3-11,16,22-23,27,31-32H,12-15,17-21,24-25,37H2,1-2H3,(H,38,41)
InChIKeyWFORSZOGZOYLNN-UHFFFAOYSA-N
MW598.79 g/mol
LogP6.24
Rot. Bonds10

About methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate

methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate (PubChem CID 23853434) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate
PubChem CID23853434
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Namemethyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate
SMILESCOCC(=O)Nc1cc(-c2cccc(CN(C(=O)OC)C3CCC(N)CC3)c2)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C36H46N4O4/c1-43-25-35(41)38-33-23-30(11-16-34(33)39-19-17-27(18-20-39)21-26-7-4-3-5-8-26)29-10-6-9-28(22-29)24-40(36(42)44-2)32-14-12-31(37)13-15-32/h3-11,16,22-23,27,31-32H,12-15,17-21,24-25,37H2,1-2H3,(H,38,41)
InChIKeyWFORSZOGZOYLNN-UHFFFAOYSA-N
XLogP6.24
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

methyl N-(4-aminocyclohexyl)-N-[[3-[3-(cyclopentanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl]carbamate
CID 23732827
methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate
CID 23736689
methyl N-[5-[3-[[(4-aminocyclohexyl)-(thiophene-2-carbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]carbamate
CID 23826029
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
CID 23824913
methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate
CID 23989663
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide
CID 23739134
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 23992356
N-[2-(4-benzylpiperidin-1-yl)phenyl]propanamide
CID 175142313
3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23851125
2-(4-benzylpiperidin-1-yl)-5-[(2-methoxyacetyl)amino]-N-(2-methylpropyl)benzamide
CID 1063121
3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23761663
4-(4-benzylpiperidin-1-yl)-3-(hydrazinecarbonylamino)benzamide
CID 11280085

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate (CID 23853434) is methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate is COCC(=O)Nc1cc(-c2cccc(CN(C(=O)OC)C3CCC(N)CC3)c2)ccc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate?
The InChIKey is WFORSZOGZOYLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-43-25-35(41)38-33-23-30(11-16-34(33)39-19-17-27(18-20-39)21-26-7-4-3-5-8-26)29-10-6-9-28(22-29)24-40(36(42)44-2)32-14-12-31(37)13-15-32/h3-11,16,22-23,27,31-32H,12-15,17-21,24-25,37H2,1-2H3,(H,38,41).
What are the key properties of methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate?
methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate has a molecular weight of 598.79 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 23853434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).