4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide

C24H29ClN2O3 — CID 2907608

IUPAC4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)N(CC)CC)cc1
InChIInChI=1S/C24H29ClN2O3/c1-4-7-16-30-21-14-10-19(11-15-21)23(28)26-22(24(29)27(5-2)6-3)17-18-8-12-20(25)13-9-18/h8-15,17H,4-7,16H2,1-3H3,(H,26,28)
InChIKeyQCDWBEFLUHHWRQ-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.16
Rot. Bonds10

About 4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide

4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2907608) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2907608
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)N(CC)CC)cc1
InChIInChI=1S/C24H29ClN2O3/c1-4-7-16-30-21-14-10-19(11-15-21)23(28)26-22(24(29)27(5-2)6-3)17-18-8-12-20(25)13-9-18/h8-15,17H,4-7,16H2,1-3H3,(H,26,28)
InChIKeyQCDWBEFLUHHWRQ-UHFFFAOYSA-N
XLogP5.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.16
H-Bond Donors ≤ 51
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-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 76591982
N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18859954
4-chloro-N-[3-(diethylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3708482
methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 2909872
4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 5165671
2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 2909548
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202
4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 11978645
3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid
CID 2908663
(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
CID 19175711
N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide
CID 2177928
N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6371335

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 2907608) is 4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide is CCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)N(CC)CC)cc1.
What is the InChIKey of 4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QCDWBEFLUHHWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-4-7-16-30-21-14-10-19(11-15-21)23(28)26-22(24(29)27(5-2)6-3)17-18-8-12-20(25)13-9-18/h8-15,17H,4-7,16H2,1-3H3,(H,26,28).
What are the key properties of 4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide?
4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 428.96 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2907608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).