N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide

C18H23N3O2 — CID 55986573

IUPACN-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)NCc2cccc(C(=O)NC)c2)CC1
InChIInChI=1S/C18H23N3O2/c1-3-9-21-10-7-15(8-11-21)18(23)20-13-14-5-4-6-16(12-14)17(22)19-2/h1,4-6,12,15H,7-11,13H2,2H3,(H,19,22)(H,20,23)
InChIKeyKIUNASDCFOJQHE-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.01
Rot. Bonds5

About N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide

N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide (PubChem CID 55986573) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
PubChem CID55986573
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)NCc2cccc(C(=O)NC)c2)CC1
InChIInChI=1S/C18H23N3O2/c1-3-9-21-10-7-15(8-11-21)18(23)20-13-14-5-4-6-16(12-14)17(22)19-2/h1,4-6,12,15H,7-11,13H2,2H3,(H,19,22)(H,20,23)
InChIKeyKIUNASDCFOJQHE-UHFFFAOYSA-N
XLogP1.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.01
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

1-(3,4-dimethylphenyl)sulfonyl-N-[[3-(methylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 32870346
3-[[(3-aminocyclopentanecarbonyl)amino]methyl]-N-methylbenzamide;hydrochloride
CID 119719955
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
N-[[4-(diethylamino)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 51092932
2-[[3-(methylcarbamoyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120549379
N-[[3-(ethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 119295612
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
1-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-N-propan-2-ylcyclohexane-1,2-dicarboxamide
CID 165121814
N-[[3-[(4-methylphenyl)methylcarbamoyl]phenyl]methyl]piperidine-4-carboxamide
CID 119289038
N-(2,2-diphenylethyl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 51092869
1-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 71035260
N-[[3-(ethylcarbamoyl)phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55724009

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The IUPAC name of N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide (CID 55986573) is N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The canonical SMILES for N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide is C#CCN1CCC(C(=O)NCc2cccc(C(=O)NC)c2)CC1.
What is the InChIKey of N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The InChIKey is KIUNASDCFOJQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-9-21-10-7-15(8-11-21)18(23)20-13-14-5-4-6-16(12-14)17(22)19-2/h1,4-6,12,15H,7-11,13H2,2H3,(H,19,22)(H,20,23).
What are the key properties of N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide?
N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide is sourced from PubChem (CID 55986573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).