N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide

C24H24Cl2N6O4 — CID 70102218

IUPACN-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3nc(-c4cc([N+](=O)[O-])cn4C)[nH]c3c2)ccc1N(CCCl)CCCl
InChIInChI=1S/C24H24Cl2N6O4/c1-30-14-17(32(34)35)13-21(30)23-28-18-5-3-15(11-19(18)29-23)24(33)27-16-4-6-20(22(12-16)36-2)31(9-7-25)10-8-26/h3-6,11-14H,7-10H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyKPUWANURKPDWEW-UHFFFAOYSA-N
MW531.40 g/mol
LogP5.02
Rot. Bonds10

About N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide

N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 70102218) has the molecular formula C24H24Cl2N6O4 and a molecular weight of 531.40 g/mol. Its IUPAC name is N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide
PubChem CID70102218
Molecular FormulaC24H24Cl2N6O4
Molecular Weight531.40 g/mol
Exact Mass530.12
IUPAC NameN-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3nc(-c4cc([N+](=O)[O-])cn4C)[nH]c3c2)ccc1N(CCCl)CCCl
InChIInChI=1S/C24H24Cl2N6O4/c1-30-14-17(32(34)35)13-21(30)23-28-18-5-3-15(11-19(18)29-23)24(33)27-16-4-6-20(22(12-16)36-2)31(9-7-25)10-8-26/h3-6,11-14H,7-10H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyKPUWANURKPDWEW-UHFFFAOYSA-N
XLogP5.02
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 70103511
N-[4-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide
CID 70102457
N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide
CID 70102125
4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide
CID 67752719
N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide
CID 135391803
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-methoxybenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-nitrobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide
CID 161114635
N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride
CID 70100934
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 52688566
2-(2,6-dichlorophenyl)-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 25066986
2-chloro-N-[2-(1-methylpyrrol-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 53357349

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide (CID 70102218) is N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide is COc1cc(NC(=O)c2ccc3nc(-c4cc([N+](=O)[O-])cn4C)[nH]c3c2)ccc1N(CCCl)CCCl.
What is the InChIKey of N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is KPUWANURKPDWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O4/c1-30-14-17(32(34)35)13-21(30)23-28-18-5-3-15(11-19(18)29-23)24(33)27-16-4-6-20(22(12-16)36-2)31(9-7-25)10-8-26/h3-6,11-14H,7-10H2,1-2H3,(H,27,33)(H,28,29).
What are the key properties of N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide?
N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 531.40 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70102218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).