N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide

C18H20N2O2 — CID 166412944

IUPACN-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC#Cc1cccc(N(C)C(=O)C2CCCN(C(=O)C=C)C2)c1
InChIInChI=1S/C18H20N2O2/c1-4-14-8-6-10-16(12-14)19(3)18(22)15-9-7-11-20(13-15)17(21)5-2/h1,5-6,8,10,12,15H,2,7,9,11,13H2,3H3
InChIKeyLJJJSXJHCKODJO-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.06
Rot. Bonds3

About N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide

N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 166412944) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID166412944
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC NameN-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC#Cc1cccc(N(C)C(=O)C2CCCN(C(=O)C=C)C2)c1
InChIInChI=1S/C18H20N2O2/c1-4-14-8-6-10-16(12-14)19(3)18(22)15-9-7-11-20(13-15)17(21)5-2/h1,5-6,8,10,12,15H,2,7,9,11,13H2,3H3
InChIKeyLJJJSXJHCKODJO-UHFFFAOYSA-N
XLogP2.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanophenyl)-N-methylcycloheptanecarboxamide
CID 62780707
(3R)-1-[(3-cyanophenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120278
N-methyl-1-(2-phenylacetyl)-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide
CID 60586831
N-(3-cyanophenyl)-N-methylazepane-1-carboxamide
CID 79152194
1-(3,5-dimethylbenzoyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide
CID 55957431
1-methoxy-N-methyl-N-phenylpiperidine-3-carboxamide
CID 67422157
N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166412978
1-[3-[ethyl(methyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 155030706
N-(3-aminophenyl)-N-methylazepane-1-carboxamide
CID 79152179
methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 166413088
(5E)-N-(3-chlorophenyl)-5-ethylidene-N-methyl-1-prop-2-enoyl-4-prop-2-ynylidenepyrrolidine-3-carboxamide
CID 174084176
1-[3-[3-(3-bromophenyl)morpholine-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412831

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide (CID 166412944) is N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide is C#Cc1cccc(N(C)C(=O)C2CCCN(C(=O)C=C)C2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is LJJJSXJHCKODJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-4-14-8-6-10-16(12-14)19(3)18(22)15-9-7-11-20(13-15)17(21)5-2/h1,5-6,8,10,12,15H,2,7,9,11,13H2,3H3.
What are the key properties of N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide?
N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 166412944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).