[2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate

C24H34N2O5 — CID 19004583

IUPAC[2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)N(CCN(C)C)C2CCC(C)CC2)cc1OC(C)=O
InChIInChI=1S/C24H34N2O5/c1-17-6-10-21(11-7-17)26(15-14-25(4)5)24(29)13-9-20-8-12-22(30-18(2)27)23(16-20)31-19(3)28/h8-9,12-13,16-17,21H,6-7,10-11,14-15H2,1-5H3/b13-9+
InChIKeyZBNBEWFXYVZURZ-UKTHLTGXSA-N
MW430.55 g/mol
LogP3.52
Rot. Bonds8

About [2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate

[2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 19004583) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is [2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID19004583
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name[2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)N(CCN(C)C)C2CCC(C)CC2)cc1OC(C)=O
InChIInChI=1S/C24H34N2O5/c1-17-6-10-21(11-7-17)26(15-14-25(4)5)24(29)13-9-20-8-12-22(30-18(2)27)23(16-20)31-19(3)28/h8-9,12-13,16-17,21H,6-7,10-11,14-15H2,1-5H3/b13-9+
InChIKeyZBNBEWFXYVZURZ-UKTHLTGXSA-N
XLogP3.52
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004615
N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54506594
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
(2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 70258504
CID 67753006
CID 67753006
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
CID 32915720
(E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 31748213
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(E)-3-(4-butoxy-3-methoxyphenyl)-N-cyclopropyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55408748

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate (CID 19004583) is [2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/C(=O)N(CCN(C)C)C2CCC(C)CC2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is ZBNBEWFXYVZURZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-17-6-10-21(11-7-17)26(15-14-25(4)5)24(29)13-9-20-8-12-22(30-18(2)27)23(16-20)31-19(3)28/h8-9,12-13,16-17,21H,6-7,10-11,14-15H2,1-5H3/b13-9+.
What are the key properties of [2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate?
[2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 430.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 19004583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).