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

C25H29ClN6O3 — CID 134580743

IUPACN-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILESCCn1c(C(CCC/N=C(/N)CCl)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21
InChIInChI=1S/C25H29ClN6O3/c1-3-32-18-10-5-11-19(35-2)22(18)31-23(32)17(9-6-12-28-20(27)13-26)30-24(33)16-8-4-7-15-14-29-25(34)21(15)16/h4-5,7-8,10-11,17H,3,6,9,12-14H2,1-2H3,(H2,27,28)(H,29,34)(H,30,33)
InChIKeyDAKMRVMSQAZWSU-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.16
Rot. Bonds10

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

N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (PubChem CID 134580743) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
PubChem CID134580743
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC NameN-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
SMILESCCn1c(C(CCC/N=C(/N)CCl)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21
InChIInChI=1S/C25H29ClN6O3/c1-3-32-18-10-5-11-19(35-2)22(18)31-23(32)17(9-6-12-28-20(27)13-26)30-24(33)16-8-4-7-15-14-29-25(34)21(15)16/h4-5,7-8,10-11,17H,3,6,9,12-14H2,1-2H3,(H2,27,28)(H,29,34)(H,30,33)
InChIKeyDAKMRVMSQAZWSU-UHFFFAOYSA-N
XLogP3.16
TPSA123.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580796
N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 165068330
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
N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580844
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-(1-propan-2-ylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580696
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-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
CID 134580870
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane
CID 176698845
2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid
CID 159476180
2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid
CID 134580822
N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide
CID 170342277

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide (CID 134580743) is N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide.
What is the SMILES notation for N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The canonical SMILES for N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is CCn1c(C(CCC/N=C(/N)CCl)NC(=O)c2cccc3c2C(=O)NC3)nc2c(OC)cccc21.
What is the InChIKey of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
The InChIKey is DAKMRVMSQAZWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-3-32-18-10-5-11-19(35-2)22(18)31-23(32)17(9-6-12-28-20(27)13-26)30-24(33)16-8-4-7-15-14-29-25(34)21(15)16/h4-5,7-8,10-11,17H,3,6,9,12-14H2,1-2H3,(H2,27,28)(H,29,34)(H,30,33).
What are the key properties of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide?
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide has a molecular weight of 497.00 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide is sourced from PubChem (CID 134580743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).