N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride

C20H23Cl2N5O2 — CID 119510692

IUPACN-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CCCN1)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C20H21N5O2.2ClH/c26-19(22-11-16-5-2-8-21-16)13-3-1-4-15(9-13)25-20(27)14-6-7-17-18(10-14)24-12-23-17;;/h1,3-4,6-7,9-10,12,16,21H,2,5,8,11H2,(H,22,26)(H,23,24)(H,25,27);2*1H
InChIKeyMHJVSPZBWVOGDD-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.14
Rot. Bonds5

About N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride

N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride (PubChem CID 119510692) has the molecular formula C20H23Cl2N5O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
PubChem CID119510692
Molecular FormulaC20H23Cl2N5O2
Molecular Weight436.34 g/mol
Exact Mass435.12
IUPAC NameN-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CCCN1)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C20H21N5O2.2ClH/c26-19(22-11-16-5-2-8-21-16)13-3-1-4-15(9-13)25-20(27)14-6-7-17-18(10-14)24-12-23-17;;/h1,3-4,6-7,9-10,12,16,21H,2,5,8,11H2,(H,22,26)(H,23,24)(H,25,27);2*1H
InChIKeyMHJVSPZBWVOGDD-UHFFFAOYSA-N
XLogP3.14
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 120577421
N-(3-carbamoylphenyl)-3H-benzimidazole-5-carboxamide
CID 60630265
4-benzamido-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513146
N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 119475237
3-[(2-methylcyclopropanecarbonyl)amino]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513177
N-[3-[[1-(aminomethyl)cyclopentyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 119565508
N-(3-acetamidophenyl)-3H-benzimidazole-5-carboxamide
CID 27259059
N-[3-[2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 119631600
N-(3-chlorophenyl)-3H-benzimidazole-5-carboxamide
CID 18847548
N-[(2-methylcyclopentyl)methyl]-3H-benzimidazole-5-carboxamide
CID 107420236
N-(3H-benzimidazol-5-yl)-2-piperidin-2-ylacetamide
CID 115160451
N-[3-[propyl(pyrrolidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 119530413

Frequently Asked Questions

What is the IUPAC name of N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The IUPAC name of N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride (CID 119510692) is N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride is Cl.Cl.O=C(NCC1CCCN1)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The InChIKey is MHJVSPZBWVOGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2.2ClH/c26-19(22-11-16-5-2-8-21-16)13-3-1-4-15(9-13)25-20(27)14-6-7-17-18(10-14)24-12-23-17;;/h1,3-4,6-7,9-10,12,16,21H,2,5,8,11H2,(H,22,26)(H,23,24)(H,25,27);2*1H.
What are the key properties of N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride has a molecular weight of 436.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 119510692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).