formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one

C22H25N3O5 — CID 171678507

IUPACformic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1.O=CO
InChIInChI=1S/C21H23N3O3.CH2O2/c1-27-17-6-4-5-15(13-17)14-20(25)23-11-9-16(10-12-23)24-19-8-3-2-7-18(19)22-21(24)26;2-1-3/h2-8,13,16H,9-12,14H2,1H3,(H,22,26);1H,(H,2,3)
InChIKeyKSLPIZAVCFEHPK-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.45
Rot. Bonds4

About formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one

formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 171678507) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Nameformic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID171678507
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nameformic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1.O=CO
InChIInChI=1S/C21H23N3O3.CH2O2/c1-27-17-6-4-5-15(13-17)14-20(25)23-11-9-16(10-12-23)24-19-8-3-2-7-18(19)22-21(24)26;2-1-3/h2-8,13,16H,9-12,14H2,1H3,(H,22,26);1H,(H,2,3)
InChIKeyKSLPIZAVCFEHPK-UHFFFAOYSA-N
XLogP2.45
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67177548
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 178098619
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 67178879
N-(2,5-dimethoxyphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 23878679
3-[1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46524673
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
3-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethoxy]benzonitrile
CID 166183691
3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098589

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 171678507) is formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1cccc(CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1.O=CO.
What is the InChIKey of formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is KSLPIZAVCFEHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.CH2O2/c1-27-17-6-4-5-15(13-17)14-20(25)23-11-9-16(10-12-23)24-19-8-3-2-7-18(19)22-21(24)26;2-1-3/h2-8,13,16H,9-12,14H2,1H3,(H,22,26);1H,(H,2,3).
What are the key properties of formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 411.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 171678507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).