4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide

C21H22N2O2 — CID 111566379

IUPAC4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccccc1C#Cc1ccccc1)N1CCC(CO)CC1
InChIInChI=1S/C21H22N2O2/c24-16-18-12-14-23(15-13-18)21(25)22-20-9-5-4-8-19(20)11-10-17-6-2-1-3-7-17/h1-9,18,24H,12-16H2,(H,22,25)
InChIKeyDXTWKEXHZTWEOZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.32
Rot. Bonds2

About 4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide

4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide (PubChem CID 111566379) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide
PubChem CID111566379
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccccc1C#Cc1ccccc1)N1CCC(CO)CC1
InChIInChI=1S/C21H22N2O2/c24-16-18-12-14-23(15-13-18)21(25)22-20-9-5-4-8-19(20)11-10-17-6-2-1-3-7-17/h1-9,18,24H,12-16H2,(H,22,25)
InChIKeyDXTWKEXHZTWEOZ-UHFFFAOYSA-N
XLogP3.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 79163303
4-(hydroxymethyl)-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 111486727
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 79163308
1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 154837172
N-(3-chloro-2-methylsulfanylphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 71991884
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylpiperidine-1-carboxamide
CID 79163125
2-[1-[(2-bromophenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79608695
N-(5-fluoro-2-phenoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110929978
N-[2-(4-bromopyrazol-1-yl)phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51118797
4-benzyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 3857364
4-benzyl-N-(2-tert-butylphenyl)piperidine-1-carboxamide
CID 3455496
N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166419736

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide (CID 111566379) is 4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide is O=C(Nc1ccccc1C#Cc1ccccc1)N1CCC(CO)CC1.
What is the InChIKey of 4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide?
The InChIKey is DXTWKEXHZTWEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-16-18-12-14-23(15-13-18)21(25)22-20-9-5-4-8-19(20)11-10-17-6-2-1-3-7-17/h1-9,18,24H,12-16H2,(H,22,25).
What are the key properties of 4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide?
4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 111566379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).