4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide

C16H19ClN2O2 — CID 111111196

IUPAC4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide
SMILESC#CCNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClN2O2/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h1,3-6,13,15,20H,7-11H2,(H,18,21)
InChIKeySXBCFAGHFNPWLQ-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.43
Rot. Bonds3

About 4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide

4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide (PubChem CID 111111196) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide
PubChem CID111111196
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide
SMILESC#CCNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClN2O2/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h1,3-6,13,15,20H,7-11H2,(H,18,21)
InChIKeySXBCFAGHFNPWLQ-UHFFFAOYSA-N
XLogP2.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.43
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

[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-one
CID 119321782
N-(4-chlorophenyl)-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 110884355
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one
CID 111112283
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-cyclopentylethanone
CID 111112309
4-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pentan-1-one
CID 120562532
2-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]acetic acid
CID 119135422
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 111112247
4-[(R)-(4-chlorophenyl)-hydroxymethyl]-N-(4-methoxypyrimidin-5-yl)piperidine-1-carboxamide
CID 99638467
N-(2-chlorophenyl)-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 110890318
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 111434266
4-[(4-fluorophenyl)-hydroxymethyl]-N-(2-methoxy-2-methylpropyl)piperidine-1-carboxamide
CID 111482924

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide (CID 111111196) is 4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide is C#CCNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide?
The InChIKey is SXBCFAGHFNPWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h1,3-6,13,15,20H,7-11H2,(H,18,21).
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide?
4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide has a molecular weight of 306.79 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide is sourced from PubChem (CID 111111196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).