[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate

C28H34N2O3 — CID 134312237

IUPAC[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate
SMILESC=Cc1ccc(NC(=O)C(CN)c2ccc(OC(=O)CC3CCCCC3)cc2)cc1/C=C\C
InChIInChI=1S/C28H34N2O3/c1-3-8-23-18-24(14-11-21(23)4-2)30-28(32)26(19-29)22-12-15-25(16-13-22)33-27(31)17-20-9-6-5-7-10-20/h3-4,8,11-16,18,20,26H,2,5-7,9-10,17,19,29H2,1H3,(H,30,32)/b8-3-
InChIKeyRWFZRQPKFNXSKF-BAQGIRSFSA-N
MW446.59 g/mol
LogP5.92
Rot. Bonds9

About [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate

[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate (PubChem CID 134312237) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate.

Molecular Properties

Compound Name[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate
PubChem CID134312237
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate
SMILESC=Cc1ccc(NC(=O)C(CN)c2ccc(OC(=O)CC3CCCCC3)cc2)cc1/C=C\C
InChIInChI=1S/C28H34N2O3/c1-3-8-23-18-24(14-11-21(23)4-2)30-28(32)26(19-29)22-12-15-25(16-13-22)33-27(31)17-20-9-6-5-7-10-20/h3-4,8,11-16,18,20,26H,2,5-7,9-10,17,19,29H2,1H3,(H,30,32)/b8-3-
InChIKeyRWFZRQPKFNXSKF-BAQGIRSFSA-N
XLogP5.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) 2-cyclohexylacetate
CID 51152581
pyridin-4-yl 2-cyclohexylacetate
CID 67828041
3-amino-2-(4-fluorophenyl)-N-[4-(2-hydroxycyclohexyl)oxyphenyl]propanamide;hydrochloride
CID 120634360
[4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate
CID 171426102
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-cyclopentylacetate
CID 2343770
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 3397154
cyclohexyl 3-amino-2-(4-methoxyphenyl)propanoate
CID 174496709
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-cyclohexylacetate
CID 35776405
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate
CID 57156076
3-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylpropanamide
CID 119844203
[3-(3-carbamoylphenyl)-4-hydroxyphenyl] 2-cyclohexylacetate
CID 147675278
N-(4-acetylphenyl)-3-amino-2-phenylpropanamide
CID 62877329

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate?
The IUPAC name of [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate (CID 134312237) is [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate.
What is the SMILES notation for [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate?
The canonical SMILES for [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate is C=Cc1ccc(NC(=O)C(CN)c2ccc(OC(=O)CC3CCCCC3)cc2)cc1/C=C\C.
What is the InChIKey of [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate?
The InChIKey is RWFZRQPKFNXSKF-BAQGIRSFSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-3-8-23-18-24(14-11-21(23)4-2)30-28(32)26(19-29)22-12-15-25(16-13-22)33-27(31)17-20-9-6-5-7-10-20/h3-4,8,11-16,18,20,26H,2,5-7,9-10,17,19,29H2,1H3,(H,30,32)/b8-3-.
What are the key properties of [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate?
[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate has a molecular weight of 446.59 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate is sourced from PubChem (CID 134312237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).