4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid

C23H25ClN4O6 — CID 71780969

IUPAC4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid
SMILESCOc1ccc(Cl)cc1NC(=O)N1CCC(Cn2cnc3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H23ClN4O2.C2H2O4/c1-28-20-7-6-16(22)12-18(20)24-21(27)25-10-8-15(9-11-25)13-26-14-23-17-4-2-3-5-19(17)26;3-1(4)2(5)6/h2-7,12,14-15H,8-11,13H2,1H3,(H,24,27);(H,3,4)(H,5,6)
InChIKeyHAYLEBNIHDATMJ-UHFFFAOYSA-N
MW488.93 g/mol
LogP3.80
Rot. Bonds4

About 4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid

4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid (PubChem CID 71780969) has the molecular formula C23H25ClN4O6 and a molecular weight of 488.93 g/mol. Its IUPAC name is 4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid.

Molecular Properties

Compound Name4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid
PubChem CID71780969
Molecular FormulaC23H25ClN4O6
Molecular Weight488.93 g/mol
Exact Mass488.15
IUPAC Name4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid
SMILESCOc1ccc(Cl)cc1NC(=O)N1CCC(Cn2cnc3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H23ClN4O2.C2H2O4/c1-28-20-7-6-16(22)12-18(20)24-21(27)25-10-8-15(9-11-25)13-26-14-23-17-4-2-3-5-19(17)26;3-1(4)2(5)6/h2-7,12,14-15H,8-11,13H2,1H3,(H,24,27);(H,3,4)(H,5,6)
InChIKeyHAYLEBNIHDATMJ-UHFFFAOYSA-N
XLogP3.80
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(5-chloro-2-methoxyphenyl)-3-(imidazo[4,5-b]pyridin-3-ylmethyl)piperidine-1-carboxamide
CID 99747517
N-(5-chloro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carboxamide
CID 71781145
N-(5-chloro-2-methoxyphenyl)-4-(methoxymethyl)piperidine-1-carboxamide
CID 121091740
methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid
CID 71780888
(3R)-N-(5-chloro-2-methoxyphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430962
N-(5-chloro-2-methoxyphenyl)-3-(phenylmethoxymethyl)piperidine-1-carboxamide
CID 90505566
methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 108875630
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
4-benzhydryl-N-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 2956120
4-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 95065335
(3R)-N-(5-chloro-2-methoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
CID 97435778
5-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816533

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid?
The IUPAC name of 4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid (CID 71780969) is 4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid.
What is the SMILES notation for 4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid?
The canonical SMILES for 4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid is COc1ccc(Cl)cc1NC(=O)N1CCC(Cn2cnc3ccccc32)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid?
The InChIKey is HAYLEBNIHDATMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2.C2H2O4/c1-28-20-7-6-16(22)12-18(20)24-21(27)25-10-8-15(9-11-25)13-26-14-23-17-4-2-3-5-19(17)26;3-1(4)2(5)6/h2-7,12,14-15H,8-11,13H2,1H3,(H,24,27);(H,3,4)(H,5,6).
What are the key properties of 4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid?
4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid has a molecular weight of 488.93 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperidine-1-carboxamide;oxalic acid is sourced from PubChem (CID 71780969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).