2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide

C18H24N4O3 — CID 125141826

IUPAC2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide
SMILESCc1nc2ccccc2n1CCCNC(=O)C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C18H24N4O3/c1-13-20-15-7-2-3-8-16(15)22(13)11-5-9-19-17(24)18(25)21-10-4-6-14(23)12-21/h2-3,7-8,14,23H,4-6,9-12H2,1H3,(H,19,24)/t14-/m0/s1
InChIKeyDITJCMCYKJTFCH-AWEZNQCLSA-N
MW344.41 g/mol
LogP0.83
Rot. Bonds4

About 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide

2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide (PubChem CID 125141826) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide
PubChem CID125141826
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide
SMILESCc1nc2ccccc2n1CCCNC(=O)C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C18H24N4O3/c1-13-20-15-7-2-3-8-16(15)22(13)11-5-9-19-17(24)18(25)21-10-4-6-14(23)12-21/h2-3,7-8,14,23H,4-6,9-12H2,1H3,(H,19,24)/t14-/m0/s1
InChIKeyDITJCMCYKJTFCH-AWEZNQCLSA-N
XLogP0.83
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 111443524
1-cyclopropyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 47238303
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029
1-[2-(4-fluorophenyl)acetyl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide
CID 55791171
N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110630522
methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255227
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-3-carboxamide
CID 55451025
2-(4-chlorophenyl)-2-cyclopropyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 110309383
2-(methylamino)-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide;hydrochloride
CID 120703538
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111351936
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111352426

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide?
The IUPAC name of 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide (CID 125141826) is 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide.
What is the SMILES notation for 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide?
The canonical SMILES for 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide is Cc1nc2ccccc2n1CCCNC(=O)C(=O)N1CCC[C@H](O)C1.
What is the InChIKey of 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide?
The InChIKey is DITJCMCYKJTFCH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13-20-15-7-2-3-8-16(15)22(13)11-5-9-19-17(24)18(25)21-10-4-6-14(23)12-21/h2-3,7-8,14,23H,4-6,9-12H2,1H3,(H,19,24)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide?
2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide has a molecular weight of 344.41 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxoacetamide is sourced from PubChem (CID 125141826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).