1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide

C17H21N3O2 — CID 166403364

IUPAC1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide
SMILESCC#CC(=O)Nc1ccccc1CN1CCCC(C(N)=O)C1
InChIInChI=1S/C17H21N3O2/c1-2-6-16(21)19-15-9-4-3-7-13(15)11-20-10-5-8-14(12-20)17(18)22/h3-4,7,9,14H,5,8,10-12H2,1H3,(H2,18,22)(H,19,21)
InChIKeyRMXJKBUQCVEELJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.35
Rot. Bonds4

About 1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide

1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 166403364) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide
PubChem CID166403364
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide
SMILESCC#CC(=O)Nc1ccccc1CN1CCCC(C(N)=O)C1
InChIInChI=1S/C17H21N3O2/c1-2-6-16(21)19-15-9-4-3-7-13(15)11-20-10-5-8-14(12-20)17(18)22/h3-4,7,9,14H,5,8,10-12H2,1H3,(H2,18,22)(H,19,21)
InChIKeyRMXJKBUQCVEELJ-UHFFFAOYSA-N
XLogP1.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[[2-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-3-carboxamide
CID 95155016
1-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methyl]piperidine-3-carboxamide
CID 47090669
(3R)-1-[[2-[[(1S)-1-cyclobutylethyl]amino]phenyl]methyl]piperidine-3-carboxamide
CID 129434666
(3S)-1-[[2-[[(1S)-1-cyclobutylethyl]amino]phenyl]methyl]piperidine-3-carboxamide
CID 100707846
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
1-[(2-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 66899395
2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268
1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
CID 24701330
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770544
2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 104824237
(3S)-1-benzyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 93490464

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide (CID 166403364) is 1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide is CC#CC(=O)Nc1ccccc1CN1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is RMXJKBUQCVEELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-6-16(21)19-15-9-4-3-7-13(15)11-20-10-5-8-14(12-20)17(18)22/h3-4,7,9,14H,5,8,10-12H2,1H3,(H2,18,22)(H,19,21).
What are the key properties of 1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide?
1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 166403364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).