N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane

C44H63N9O3 — CID 158762396

IUPACN-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane
SMILESC.C.C.CC(C)(C)OC(=O)NCCC[C@H](N)c1nc2ccccc2[nH]1.CC/C(N)=N\CCC[C@H](NC(=O)c1ccc2ccccc2c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N5O.C16H24N4O2.3CH4/c1-2-23(26)27-15-7-12-22(24-28-20-10-5-6-11-21(20)29-24)30-25(31)19-14-13-17-8-3-4-9-18(17)16-19;1-16(2,3)22-15(21)18-10-6-7-11(17)14-19-12-8-4-5-9-13(12)20-14;;;/h3-6,8-11,13-14,16,22H,2,7,12,15H2,1H3,(H2,26,27)(H,28,29)(H,30,31);4-5,8-9,11H,6-7,10,17H2,1-3H3,(H,18,21)(H,19,20);3*1H4/t22-;11-;;;/m00.../s1
InChIKeyIOVMJJJHGZLIQS-PCLWZEMFSA-N
MW766.05 g/mol
LogP9.51
Rot. Bonds13

About N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane

N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane (PubChem CID 158762396) has the molecular formula C44H63N9O3 and a molecular weight of 766.05 g/mol. Its IUPAC name is N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane.

Molecular Properties

Compound NameN-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane
PubChem CID158762396
Molecular FormulaC44H63N9O3
Molecular Weight766.05 g/mol
Exact Mass765.51
IUPAC NameN-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane
SMILESC.C.C.CC(C)(C)OC(=O)NCCC[C@H](N)c1nc2ccccc2[nH]1.CC/C(N)=N\CCC[C@H](NC(=O)c1ccc2ccccc2c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N5O.C16H24N4O2.3CH4/c1-2-23(26)27-15-7-12-22(24-28-20-10-5-6-11-21(20)29-24)30-25(31)19-14-13-17-8-3-4-9-18(17)16-19;1-16(2,3)22-15(21)18-10-6-7-11(17)14-19-12-8-4-5-9-13(12)20-14;;;/h3-6,8-11,13-14,16,22H,2,7,12,15H2,1H3,(H2,26,27)(H,28,29)(H,30,31);4-5,8-9,11H,6-7,10,17H2,1-3H3,(H,18,21)(H,19,20);3*1H4/t22-;11-;;;/m00.../s1
InChIKeyIOVMJJJHGZLIQS-PCLWZEMFSA-N
XLogP9.51
TPSA189.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.05
LogP ≤ 59.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol
CID 176698834
N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 176698873
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane
CID 176698845
N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide
CID 176698865
N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide
CID 176698881
N-[1-(1H-benzimidazol-2-yl)butyl]-4-tert-butylbenzamide
CID 3484106
2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid
CID 134580713
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
CID 134580870
N-[(1S)-4-amino-1-(1H-benzimidazol-2-yl)butyl]benzamide
CID 166563053
tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride
CID 70216919
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
N-[1-(1H-benzimidazol-2-yl)propyl]-4-ethoxy-3-methylbenzamide
CID 86938286

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane?
The IUPAC name of N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane (CID 158762396) is N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane.
What is the SMILES notation for N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane?
The canonical SMILES for N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane is C.C.C.CC(C)(C)OC(=O)NCCC[C@H](N)c1nc2ccccc2[nH]1.CC/C(N)=N\CCC[C@H](NC(=O)c1ccc2ccccc2c1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane?
The InChIKey is IOVMJJJHGZLIQS-PCLWZEMFSA-N. The full InChI is InChI=1S/C25H27N5O.C16H24N4O2.3CH4/c1-2-23(26)27-15-7-12-22(24-28-20-10-5-6-11-21(20)29-24)30-25(31)19-14-13-17-8-3-4-9-18(17)16-19;1-16(2,3)22-15(21)18-10-6-7-11(17)14-19-12-8-4-5-9-13(12)20-14;;;/h3-6,8-11,13-14,16,22H,2,7,12,15H2,1H3,(H2,26,27)(H,28,29)(H,30,31);4-5,8-9,11H,6-7,10,17H2,1-3H3,(H,18,21)(H,19,20);3*1H4/t22-;11-;;;/m00.../s1.
What are the key properties of N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane?
N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane has a molecular weight of 766.05 g/mol, XLogP of 9.51, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-(1-aminopropylideneamino)-1-(1H-benzimidazol-2-yl)butyl]naphthalene-2-carboxamide;tert-butyl N-[(4S)-4-amino-4-(1H-benzimidazol-2-yl)butyl]carbamate;methane is sourced from PubChem (CID 158762396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).