4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C27H28N2O3 — CID 2257783

IUPAC4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N2O3/c1-3-4-18-32-24-16-12-22(13-17-24)26(30)29-25(19-21-8-6-5-7-9-21)27(31)28-23-14-10-20(2)11-15-23/h5-17,19H,3-4,18H2,1-2H3,(H,28,31)(H,29,30)/b25-19+
InChIKeyODXGCDUMIXAOQI-NCELDCMTSA-N
MW428.53 g/mol
LogP5.58
Rot. Bonds9

About 4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide

4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 2257783) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID2257783
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N2O3/c1-3-4-18-32-24-16-12-22(13-17-24)26(30)29-25(19-21-8-6-5-7-9-21)27(31)28-23-14-10-20(2)11-15-23/h5-17,19H,3-4,18H2,1-2H3,(H,28,31)(H,29,30)/b25-19+
InChIKeyODXGCDUMIXAOQI-NCELDCMTSA-N
XLogP5.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 2909548
N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6385443
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189887
[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate
CID 2860798
(Z)-2-acetamido-3-phenyl-N-(4-propoxyphenyl)prop-2-enamide
CID 8767931
ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 5430854
N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304784
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 24762063
N-[(Z)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094717

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 2257783) is 4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CCCCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is ODXGCDUMIXAOQI-NCELDCMTSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-3-4-18-32-24-16-12-22(13-17-24)26(30)29-25(19-21-8-6-5-7-9-21)27(31)28-23-14-10-20(2)11-15-23/h5-17,19H,3-4,18H2,1-2H3,(H,28,31)(H,29,30)/b25-19+.
What are the key properties of 4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 428.53 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2257783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).