3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide

C21H31NO4 — CID 78767527

IUPAC3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)NC2CCC(O)CC2)cc1OCC
InChIInChI=1S/C21H31NO4/c1-3-5-14-26-19-12-6-16(15-20(19)25-4-2)7-13-21(24)22-17-8-10-18(23)11-9-17/h6-7,12-13,15,17-18,23H,3-5,8-11,14H2,1-2H3,(H,22,24)
InChIKeyDORVJUOXQHLLBQ-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.70
Rot. Bonds9

About 3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide

3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide (PubChem CID 78767527) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
PubChem CID78767527
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)NC2CCC(O)CC2)cc1OCC
InChIInChI=1S/C21H31NO4/c1-3-5-14-26-19-12-6-16(15-20(19)25-4-2)7-13-21(24)22-17-8-10-18(23)11-9-17/h6-7,12-13,15,17-18,23H,3-5,8-11,14H2,1-2H3,(H,22,24)
InChIKeyDORVJUOXQHLLBQ-UHFFFAOYSA-N
XLogP3.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
3-[4-(2-chloroethoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54496870
(E)-3-[4-(5-chloropentoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004737
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534909
(E)-N-(1-cyclopropylpiperidin-4-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 55553424
sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
CID 67752974
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 54497397
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753371

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
The IUPAC name of 3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide (CID 78767527) is 3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide.
What is the SMILES notation for 3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
The canonical SMILES for 3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide is CCCCOc1ccc(C=CC(=O)NC2CCC(O)CC2)cc1OCC.
What is the InChIKey of 3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
The InChIKey is DORVJUOXQHLLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-3-5-14-26-19-12-6-16(15-20(19)25-4-2)7-13-21(24)22-17-8-10-18(23)11-9-17/h6-7,12-13,15,17-18,23H,3-5,8-11,14H2,1-2H3,(H,22,24).
What are the key properties of 3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide?
3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide has a molecular weight of 361.48 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide is sourced from PubChem (CID 78767527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).