N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride

C29H36Cl3N9O2 — CID 70100934

IUPACN-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride
SMILESCl.Cn1cc(NC(=O)CN=C(N)N)cc1-c1nc2ccc(C(=O)NCCCc3ccc(N(CCCl)CCCl)cc3)cc2[nH]1
InChIInChI=1S/C29H35Cl2N9O2.ClH/c1-39-18-21(36-26(41)17-35-29(32)33)16-25(39)27-37-23-9-6-20(15-24(23)38-27)28(42)34-12-2-3-19-4-7-22(8-5-19)40(13-10-30)14-11-31;/h4-9,15-16,18H,2-3,10-14,17H2,1H3,(H,34,42)(H,36,41)(H,37,38)(H4,32,33,35);1H
InChIKeyZHODULSKROPPQT-UHFFFAOYSA-N
MW649.03 g/mol
LogP3.85
Rot. Bonds14

About N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride

N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride (PubChem CID 70100934) has the molecular formula C29H36Cl3N9O2 and a molecular weight of 649.03 g/mol. Its IUPAC name is N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride
PubChem CID70100934
Molecular FormulaC29H36Cl3N9O2
Molecular Weight649.03 g/mol
Exact Mass647.21
IUPAC NameN-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride
SMILESCl.Cn1cc(NC(=O)CN=C(N)N)cc1-c1nc2ccc(C(=O)NCCCc3ccc(N(CCCl)CCCl)cc3)cc2[nH]1
InChIInChI=1S/C29H35Cl2N9O2.ClH/c1-39-18-21(36-26(41)17-35-29(32)33)16-25(39)27-37-23-9-6-20(15-24(23)38-27)28(42)34-12-2-3-19-4-7-22(8-5-19)40(13-10-30)14-11-31;/h4-9,15-16,18H,2-3,10-14,17H2,1H3,(H,34,42)(H,36,41)(H,37,38)(H4,32,33,35);1H
InChIKeyZHODULSKROPPQT-UHFFFAOYSA-N
XLogP3.85
TPSA159.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.03
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[bis(2-chloroethyl)amino]-3-methylphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide
CID 70102457
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
4-[bis(2-chloroethyl)amino]-N-[1-methyl-5-[6-(pentanoylamino)-1H-benzimidazol-2-yl]pyrrol-3-yl]benzamide
CID 67752719
N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide
CID 70100773
N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide
CID 70102125
N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
CID 139702620
3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide
CID 11958333
4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 45261265
2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide
CID 46335013
N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide
CID 70102218
N-[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 54458673
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-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride?
The IUPAC name of 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) is N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride is Cl.Cn1cc(NC(=O)CN=C(N)N)cc1-c1nc2ccc(C(=O)NCCCc3ccc(N(CCCl)CCCl)cc3)cc2[nH]1.
What is the InChIKey of N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride?
The InChIKey is ZHODULSKROPPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N9O2.ClH/c1-39-18-21(36-26(41)17-35-29(32)33)16-25(39)27-37-23-9-6-20(15-24(23)38-27)28(42)34-12-2-3-19-4-7-22(8-5-19)40(13-10-30)14-11-31;/h4-9,15-16,18H,2-3,10-14,17H2,1H3,(H,34,42)(H,36,41)(H,37,38)(H4,32,33,35);1H.
What are the key properties of N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride?
N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride has a molecular weight of 649.03 g/mol, XLogP of 3.85, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 70100934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).