N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride

C21H25Cl2N5O2 — CID 119475237

IUPACN-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(NC(=O)c2cccc(NC(=O)c3ccc4nc[nH]c4c3)c2)CC1
InChIInChI=1S/C21H23N5O2.2ClH/c22-15-5-7-16(8-6-15)25-20(27)13-2-1-3-17(10-13)26-21(28)14-4-9-18-19(11-14)24-12-23-18;;/h1-4,9-12,15-16H,5-8,22H2,(H,23,24)(H,25,27)(H,26,28);2*1H
InChIKeyXKLPTEXOVOMYAE-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.66
Rot. Bonds4

About N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride

N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride (PubChem CID 119475237) has the molecular formula C21H25Cl2N5O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
PubChem CID119475237
Molecular FormulaC21H25Cl2N5O2
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC NameN-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(NC(=O)c2cccc(NC(=O)c3ccc4nc[nH]c4c3)c2)CC1
InChIInChI=1S/C21H23N5O2.2ClH/c22-15-5-7-16(8-6-15)25-20(27)13-2-1-3-17(10-13)26-21(28)14-4-9-18-19(11-14)24-12-23-18;;/h1-4,9-12,15-16H,5-8,22H2,(H,23,24)(H,25,27)(H,26,28);2*1H
InChIKeyXKLPTEXOVOMYAE-UHFFFAOYSA-N
XLogP3.66
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-carbamoylphenyl)-3H-benzimidazole-5-carboxamide
CID 60630265
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CID 43594956
N-cycloheptyl-3H-benzimidazole-5-carboxamide
CID 27646859
N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 120577421
N-(3-acetamidophenyl)-3H-benzimidazole-5-carboxamide
CID 27259059
N-(4-aminocyclohexyl)-3-(cyclopropanecarbonylamino)benzamide
CID 119477045
N-(3-chlorophenyl)-3H-benzimidazole-5-carboxamide
CID 18847548
N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 119510692
N-(3-methylcyclopentyl)-3H-benzimidazole-5-carboxamide
CID 114549479
N-[3-[[1-(aminomethyl)cyclopentyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 119565508
N-[3-[2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 119631600
N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686736

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride (CID 119475237) is N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride is Cl.Cl.NC1CCC(NC(=O)c2cccc(NC(=O)c3ccc4nc[nH]c4c3)c2)CC1.
What is the InChIKey of N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The InChIKey is XKLPTEXOVOMYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.2ClH/c22-15-5-7-16(8-6-15)25-20(27)13-2-1-3-17(10-13)26-21(28)14-4-9-18-19(11-14)24-12-23-18;;/h1-4,9-12,15-16H,5-8,22H2,(H,23,24)(H,25,27)(H,26,28);2*1H.
What are the key properties of N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride has a molecular weight of 450.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 119475237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).