N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide

C24H27ClN6O2 — CID 134580870

IUPACN-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
SMILESCCN1Cc2cccc(C(=O)NC(CCC/N=C(/N)CCl)c3nc4ccccc4[nH]3)c2C1=O
InChIInChI=1S/C24H27ClN6O2/c1-2-31-14-15-7-5-8-16(21(15)24(31)33)23(32)30-19(11-6-12-27-20(26)13-25)22-28-17-9-3-4-10-18(17)29-22/h3-5,7-10,19H,2,6,11-14H2,1H3,(H2,26,27)(H,28,29)(H,30,32)
InChIKeySERABSVELSOHHG-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.39
Rot. Bonds9

About N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide

N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 134580870) has the molecular formula C24H27ClN6O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
PubChem CID134580870
Molecular FormulaC24H27ClN6O2
Molecular Weight466.97 g/mol
Exact Mass466.19
IUPAC NameN-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
SMILESCCN1Cc2cccc(C(=O)NC(CCC/N=C(/N)CCl)c3nc4ccccc4[nH]3)c2C1=O
InChIInChI=1S/C24H27ClN6O2/c1-2-31-14-15-7-5-8-16(21(15)24(31)33)23(32)30-19(11-6-12-27-20(26)13-25)22-28-17-9-3-4-10-18(17)29-22/h3-5,7-10,19H,2,6,11-14H2,1H3,(H2,26,27)(H,28,29)(H,30,32)
InChIKeySERABSVELSOHHG-UHFFFAOYSA-N
XLogP3.39
TPSA116.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane
CID 176698845
4-amino-N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]benzamide;4-aminophenol
CID 176698834
2-[[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid
CID 134580713
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-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 176698873
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-[(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-[1-(1H-benzimidazol-2-yl)pentyl]acetamide
CID 4652021
N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-2-fluorobenzamide
CID 948873
N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide
CID 176698865
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
N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide
CID 176698881

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide (CID 134580870) is N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide is CCN1Cc2cccc(C(=O)NC(CCC/N=C(/N)CCl)c3nc4ccccc4[nH]3)c2C1=O.
What is the InChIKey of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is SERABSVELSOHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c1-2-31-14-15-7-5-8-16(21(15)24(31)33)23(32)30-19(11-6-12-27-20(26)13-25)22-28-17-9-3-4-10-18(17)29-22/h3-5,7-10,19H,2,6,11-14H2,1H3,(H2,26,27)(H,28,29)(H,30,32).
What are the key properties of N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide?
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 134580870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).