(E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride

C18H31ClN2O — CID 66858178

IUPAC(E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride
SMILESCC1=C(/C=C/C(=O)N(C)C2CCCNC2)C(C)(C)CCC1.Cl
InChIInChI=1S/C18H30N2O.ClH/c1-14-7-5-11-18(2,3)16(14)9-10-17(21)20(4)15-8-6-12-19-13-15;/h9-10,15,19H,5-8,11-13H2,1-4H3;1H/b10-9+;
InChIKeyYJDMJRYVWDQSKT-RRABGKBLSA-N
MW326.91 g/mol
LogP3.70
Rot. Bonds3

About (E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride

(E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride (PubChem CID 66858178) has the molecular formula C18H31ClN2O and a molecular weight of 326.91 g/mol. Its IUPAC name is (E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride
PubChem CID66858178
Molecular FormulaC18H31ClN2O
Molecular Weight326.91 g/mol
Exact Mass326.21
IUPAC Name(E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride
SMILESCC1=C(/C=C/C(=O)N(C)C2CCCNC2)C(C)(C)CCC1.Cl
InChIInChI=1S/C18H30N2O.ClH/c1-14-7-5-11-18(2,3)16(14)9-10-17(21)20(4)15-8-6-12-19-13-15;/h9-10,15,19H,5-8,11-13H2,1-4H3;1H/b10-9+;
InChIKeyYJDMJRYVWDQSKT-RRABGKBLSA-N
XLogP3.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.91
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride with MolForge

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Related Compounds

(E)-N-methoxy-N-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 10561866
N-methyl-N-piperidin-3-ylhexa-2,4-dienamide
CID 77003180
3-(1,3-benzodioxol-5-yl)-N-methyl-N-piperidin-3-ylprop-2-enamide
CID 77003154
N-methyl-N-piperidin-3-ylprop-2-enamide
CID 63643523
N-methyl-N-[(3S)-piperidin-3-yl]prop-2-enamide
CID 178118916
N,2-dimethyl-N-piperidin-3-ylfuran-3-carboxamide
CID 60807065
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725
ethyl (2E,4E,6E,8E)-4,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 13491739
N-methyl-N-piperidin-3-yl-2-thiophen-3-ylacetamide;hydrochloride
CID 71641261
N,4-dimethyl-N-piperidin-3-ylthiophene-3-carboxamide
CID 79808319
N,3-dimethyl-N-piperidin-3-ylbenzamide
CID 60807215

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride (CID 66858178) is (E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride is CC1=C(/C=C/C(=O)N(C)C2CCCNC2)C(C)(C)CCC1.Cl.
What is the InChIKey of (E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride?
The InChIKey is YJDMJRYVWDQSKT-RRABGKBLSA-N. The full InChI is InChI=1S/C18H30N2O.ClH/c1-14-7-5-11-18(2,3)16(14)9-10-17(21)20(4)15-8-6-12-19-13-15;/h9-10,15,19H,5-8,11-13H2,1-4H3;1H/b10-9+;.
What are the key properties of (E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride?
(E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride has a molecular weight of 326.91 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-piperidin-3-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 66858178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).