N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide

C25H28Cl2N10O2 — CID 70100773

IUPACN-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1[nH]c(-c2nc3ccc(C(=O)Nc4ccc(N(CCCl)CCCl)cc4)cc3[nH]2)nc1NC(=O)CN=C(N)N
InChIInChI=1S/C25H28Cl2N10O2/c1-14-21(35-20(38)13-30-25(28)29)36-22(31-14)23-33-18-7-2-15(12-19(18)34-23)24(39)32-16-3-5-17(6-4-16)37(10-8-26)11-9-27/h2-7,12H,8-11,13H2,1H3,(H,31,36)(H,32,39)(H,33,34)(H,35,38)(H4,28,29,30)
InChIKeyATDUHFPPOOJLAV-UHFFFAOYSA-N
MW571.47 g/mol
LogP3.01
Rot. Bonds11

About N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide

N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 70100773) has the molecular formula C25H28Cl2N10O2 and a molecular weight of 571.47 g/mol. Its IUPAC name is N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID70100773
Molecular FormulaC25H28Cl2N10O2
Molecular Weight571.47 g/mol
Exact Mass570.18
IUPAC NameN-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1[nH]c(-c2nc3ccc(C(=O)Nc4ccc(N(CCCl)CCCl)cc4)cc3[nH]2)nc1NC(=O)CN=C(N)N
InChIInChI=1S/C25H28Cl2N10O2/c1-14-21(35-20(38)13-30-25(28)29)36-22(31-14)23-33-18-7-2-15(12-19(18)34-23)24(39)32-16-3-5-17(6-4-16)37(10-8-26)11-9-27/h2-7,12H,8-11,13H2,1H3,(H,31,36)(H,32,39)(H,33,34)(H,35,38)(H4,28,29,30)
InChIKeyATDUHFPPOOJLAV-UHFFFAOYSA-N
XLogP3.01
TPSA183.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 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) is N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide is Cc1[nH]c(-c2nc3ccc(C(=O)Nc4ccc(N(CCCl)CCCl)cc4)cc3[nH]2)nc1NC(=O)CN=C(N)N.
What is the InChIKey of N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ATDUHFPPOOJLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N10O2/c1-14-21(35-20(38)13-30-25(28)29)36-22(31-14)23-33-18-7-2-15(12-19(18)34-23)24(39)32-16-3-5-17(6-4-16)37(10-8-26)11-9-27/h2-7,12H,8-11,13H2,1H3,(H,31,36)(H,32,39)(H,33,34)(H,35,38)(H4,28,29,30).
What are the key properties of N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide?
N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 571.47 g/mol, XLogP of 3.01, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-chloroethyl)amino]phenyl]-2-[4-[[2-(diaminomethylideneamino)acetyl]amino]-5-methyl-1H-imidazol-2-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70100773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).