(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride

C25H37ClN2O3 — CID 19004720

IUPAC(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
SMILESC=CCN(CC=C)CCOc1ccc(/C=C/C(=O)NC2CCC(C)CC2)cc1OC.Cl
InChIInChI=1S/C25H36N2O3.ClH/c1-5-15-27(16-6-2)17-18-30-23-13-9-21(19-24(23)29-4)10-14-25(28)26-22-11-7-20(3)8-12-22;/h5-6,9-10,13-14,19-20,22H,1-2,7-8,11-12,15-18H2,3-4H3,(H,26,28);1H/b14-10+;
InChIKeyPRBLWQPXWQRRQE-KMZJGFRYSA-N
MW449.04 g/mol
LogP4.88
Rot. Bonds12

About (E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride

(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride (PubChem CID 19004720) has the molecular formula C25H37ClN2O3 and a molecular weight of 449.04 g/mol. Its IUPAC name is (E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
PubChem CID19004720
Molecular FormulaC25H37ClN2O3
Molecular Weight449.04 g/mol
Exact Mass448.25
IUPAC Name(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
SMILESC=CCN(CC=C)CCOc1ccc(/C=C/C(=O)NC2CCC(C)CC2)cc1OC.Cl
InChIInChI=1S/C25H36N2O3.ClH/c1-5-15-27(16-6-2)17-18-30-23-13-9-21(19-24(23)29-4)10-14-25(28)26-22-11-7-20(3)8-12-22;/h5-6,9-10,13-14,19-20,22H,1-2,7-8,11-12,15-18H2,3-4H3,(H,26,28);1H/b14-10+;
InChIKeyPRBLWQPXWQRRQE-KMZJGFRYSA-N
XLogP4.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-chloroethoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54496870
CID 67753006
CID 67753006
(E)-3-[4-(5-chloropentoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004737
sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
CID 67752974
(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 67753243
ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 54497397
bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 67753060
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644
3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 56990376
ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate
CID 19004746
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride (CID 19004720) is (E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride is C=CCN(CC=C)CCOc1ccc(/C=C/C(=O)NC2CCC(C)CC2)cc1OC.Cl.
What is the InChIKey of (E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
The InChIKey is PRBLWQPXWQRRQE-KMZJGFRYSA-N. The full InChI is InChI=1S/C25H36N2O3.ClH/c1-5-15-27(16-6-2)17-18-30-23-13-9-21(19-24(23)29-4)10-14-25(28)26-22-11-7-20(3)8-12-22;/h5-6,9-10,13-14,19-20,22H,1-2,7-8,11-12,15-18H2,3-4H3,(H,26,28);1H/b14-10+;.
What are the key properties of (E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride?
(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride has a molecular weight of 449.04 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 19004720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).