N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

C23H25ClN6O2 — CID 134580844

IUPACN-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILESCn1c([C@H](CCC/N=C(/N)CCl)NC(=O)c2cccc3c2C(=O)NC3)nc2ccccc21
InChIInChI=1S/C23H25ClN6O2/c1-30-18-10-3-2-8-16(18)28-21(30)17(9-5-11-26-19(25)12-24)29-22(31)15-7-4-6-14-13-27-23(32)20(14)15/h2-4,6-8,10,17H,5,9,11-13H2,1H3,(H2,25,26)(H,27,32)(H,29,31)/t17-/m0/s1
InChIKeyNQSUJHYBKHMVBF-KRWDZBQOSA-N
MW452.95 g/mol
LogP2.66
Rot. Bonds8

About N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (PubChem CID 134580844) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
PubChem CID134580844
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC NameN-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILESCn1c([C@H](CCC/N=C(/N)CCl)NC(=O)c2cccc3c2C(=O)NC3)nc2ccccc21
InChIInChI=1S/C23H25ClN6O2/c1-30-18-10-3-2-8-16(18)28-21(30)17(9-5-11-26-19(25)12-24)29-22(31)15-7-4-6-14-13-27-23(32)20(14)15/h2-4,6-8,10,17H,5,9,11-13H2,1H3,(H2,25,26)(H,27,32)(H,29,31)/t17-/m0/s1
InChIKeyNQSUJHYBKHMVBF-KRWDZBQOSA-N
XLogP2.66
TPSA114.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580696
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580790
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580796
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580743
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)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 165068561
N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide
CID 134580703
N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-[1-[3-[[2-chloro-1-[[(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-piperidin-1-ylpentyl]amino]ethylidene]amino]propyl]benzimidazol-2-yl]butyl]-4-phenylbenzamide
CID 176698848
N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
CID 134580730
2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid
CID 134580822
2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid
CID 134580840
4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol
CID 176698834

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The IUPAC name of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (CID 134580844) is N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.
What is the SMILES notation for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The canonical SMILES for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is Cn1c([C@H](CCC/N=C(/N)CCl)NC(=O)c2cccc3c2C(=O)NC3)nc2ccccc21.
What is the InChIKey of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The InChIKey is NQSUJHYBKHMVBF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-30-18-10-3-2-8-16(18)28-21(30)17(9-5-11-26-19(25)12-24)29-22(31)15-7-4-6-14-13-27-23(32)20(14)15/h2-4,6-8,10,17H,5,9,11-13H2,1H3,(H2,25,26)(H,27,32)(H,29,31)/t17-/m0/s1.
What are the key properties of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide has a molecular weight of 452.95 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is sourced from PubChem (CID 134580844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).