N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride

C21H25Cl2N5O2 — CID 120577421

IUPACN-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
SMILESCC1NCCCC1NC(=O)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1.Cl.Cl
InChIInChI=1S/C21H23N5O2.2ClH/c1-13-17(6-3-9-22-13)26-21(28)14-4-2-5-16(10-14)25-20(27)15-7-8-18-19(11-15)24-12-23-18;;/h2,4-5,7-8,10-13,17,22H,3,6,9H2,1H3,(H,23,24)(H,25,27)(H,26,28);2*1H
InChIKeyWFSLWRYUVMJJKN-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.53
Rot. Bonds4

About N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride

N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride (PubChem CID 120577421) has the molecular formula C21H25Cl2N5O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
PubChem CID120577421
Molecular FormulaC21H25Cl2N5O2
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC NameN-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
SMILESCC1NCCCC1NC(=O)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1.Cl.Cl
InChIInChI=1S/C21H23N5O2.2ClH/c1-13-17(6-3-9-22-13)26-21(28)14-4-2-5-16(10-14)25-20(27)15-7-8-18-19(11-15)24-12-23-18;;/h2,4-5,7-8,10-13,17,22H,3,6,9H2,1H3,(H,23,24)(H,25,27)(H,26,28);2*1H
InChIKeyWFSLWRYUVMJJKN-UHFFFAOYSA-N
XLogP3.53
TPSA98.91 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 ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 120575116
N-[3-(pyrrolidin-2-ylmethylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 119510692
3-(cyclopropylcarbamoylamino)-N-(2-methylpiperidin-3-yl)benzamide
CID 120574123
N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide;hydrochloride
CID 120574688
N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 119475237
3-(cyclohexanecarbonylamino)-N-(2-methylpiperidin-3-yl)benzamide
CID 120574822
N-(3-carbamoylphenyl)-3H-benzimidazole-5-carboxamide
CID 60630265
N-(3-acetamidophenyl)-3H-benzimidazole-5-carboxamide
CID 27259059
3-methyl-N-[(2S,3S)-2-methylpiperidin-3-yl]benzamide
CID 124515685
N-(2-methylpiperidin-3-yl)-4-(phenylcarbamoylamino)benzamide;hydrochloride
CID 120577264
N-[2-(hydroxymethyl)cyclopentyl]-3H-benzimidazole-5-carboxamide
CID 103856996
N-[(2R,3R)-2-methylpiperidin-3-yl]benzamide
CID 124511336

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride (CID 120577421) is N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride is CC1NCCCC1NC(=O)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1.Cl.Cl.
What is the InChIKey of N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
The InChIKey is WFSLWRYUVMJJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.2ClH/c1-13-17(6-3-9-22-13)26-21(28)14-4-2-5-16(10-14)25-20(27)15-7-8-18-19(11-15)24-12-23-18;;/h2,4-5,7-8,10-13,17,22H,3,6,9H2,1H3,(H,23,24)(H,25,27)(H,26,28);2*1H.
What are the key properties of N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?
N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride has a molecular weight of 450.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 120577421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).