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

C27H33Cl4N9O3 — CID 70103511

IUPACN-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride
SMILESCOc1cc(NC(=O)c2ccc3nc(-c4cc(NC(=O)CN=C(N)N)cn4C)[nH]c3c2)ccc1N(CCCl)CCCl.Cl.Cl
InChIInChI=1S/C27H31Cl2N9O3.2ClH/c1-37-15-18(33-24(39)14-32-27(30)31)12-22(37)25-35-19-5-3-16(11-20(19)36-25)26(40)34-17-4-6-21(23(13-17)41-2)38(9-7-28)10-8-29;;/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)(H4,30,31,32);2*1H
InChIKeyGCRNQLMBBAFNPE-UHFFFAOYSA-N
MW673.43 g/mol
LogP4.17
Rot. Bonds12

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

N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride (PubChem CID 70103511) has the molecular formula C27H33Cl4N9O3 and a molecular weight of 673.43 g/mol. Its IUPAC name is N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride
PubChem CID70103511
Molecular FormulaC27H33Cl4N9O3
Molecular Weight673.43 g/mol
Exact Mass671.15
IUPAC NameN-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride
SMILESCOc1cc(NC(=O)c2ccc3nc(-c4cc(NC(=O)CN=C(N)N)cn4C)[nH]c3c2)ccc1N(CCCl)CCCl.Cl.Cl
InChIInChI=1S/C27H31Cl2N9O3.2ClH/c1-37-15-18(33-24(39)14-32-27(30)31)12-22(37)25-35-19-5-3-16(11-20(19)36-25)26(40)34-17-4-6-21(23(13-17)41-2)38(9-7-28)10-8-29;;/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)(H4,30,31,32);2*1H
InChIKeyGCRNQLMBBAFNPE-UHFFFAOYSA-N
XLogP4.17
TPSA168.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.43
LogP ≤ 54.17
H-Bond Donors ≤ 55
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': '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-(1-methyl-4-nitropyrrol-2-yl)-3H-benzimidazole-5-carboxamide
CID 70102218
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
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
2-chloro-N-[2-(1-methylpyrrol-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 53357349
1-methyl-N-[1-methyl-5-(6-methyl-1H-benzimidazol-2-yl)pyrrol-3-yl]imidazole-2-carboxamide
CID 143443588
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-(2,6-dichlorophenyl)-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 25066986
4-(1H-benzimidazol-2-yl)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 100578045

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The IUPAC name of 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) is N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride is COc1cc(NC(=O)c2ccc3nc(-c4cc(NC(=O)CN=C(N)N)cn4C)[nH]c3c2)ccc1N(CCCl)CCCl.Cl.Cl.
What is the InChIKey of N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The InChIKey is GCRNQLMBBAFNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N9O3.2ClH/c1-37-15-18(33-24(39)14-32-27(30)31)12-22(37)25-35-19-5-3-16(11-20(19)36-25)26(40)34-17-4-6-21(23(13-17)41-2)38(9-7-28)10-8-29;;/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)(H4,30,31,32);2*1H.
What are the key properties of N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
N-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride has a molecular weight of 673.43 g/mol, XLogP of 4.17, 12 rotatable bonds, 5 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-[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 70103511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).