(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride

C21H31ClN2O3 — CID 19004615

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
SMILESCC1CCC(N(CCN(C)C)C(=O)/C=C/c2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C21H30N2O3.ClH/c1-16-4-8-18(9-5-16)23(13-12-22(2)3)21(24)11-7-17-6-10-19-20(14-17)26-15-25-19;/h6-7,10-11,14,16,18H,4-5,8-9,12-13,15H2,1-3H3;1H/b11-7+;
InChIKeyBCABHCOMKFQYFO-RVDQCCQOSA-N
MW394.94 g/mol
LogP3.82
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride (PubChem CID 19004615) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
PubChem CID19004615
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
SMILESCC1CCC(N(CCN(C)C)C(=O)/C=C/c2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C21H30N2O3.ClH/c1-16-4-8-18(9-5-16)23(13-12-22(2)3)21(24)11-7-17-6-10-19-20(14-17)26-15-25-19;/h6-7,10-11,14,16,18H,4-5,8-9,12-13,15H2,1-3H3;1H/b11-7+;
InChIKeyBCABHCOMKFQYFO-RVDQCCQOSA-N
XLogP3.82
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
CID 32915720
3-(3,4-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54183344
(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004625
[2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate
CID 19004583
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 90554750
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride
CID 10271174
(E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide
CID 71801511

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride (CID 19004615) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride is CC1CCC(N(CCN(C)C)C(=O)/C=C/c2ccc3c(c2)OCO3)CC1.Cl.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
The InChIKey is BCABHCOMKFQYFO-RVDQCCQOSA-N. The full InChI is InChI=1S/C21H30N2O3.ClH/c1-16-4-8-18(9-5-16)23(13-12-22(2)3)21(24)11-7-17-6-10-19-20(14-17)26-15-25-19;/h6-7,10-11,14,16,18H,4-5,8-9,12-13,15H2,1-3H3;1H/b11-7+;.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride has a molecular weight of 394.94 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 19004615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).