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

C23H27ClN2O4 — CID 76591982

IUPAC4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)NCCOC)cc1
InChIInChI=1S/C23H27ClN2O4/c1-3-4-14-30-20-11-7-18(8-12-20)22(27)26-21(23(28)25-13-15-29-2)16-17-5-9-19(24)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyRYXOADCNCAUNMD-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.05
Rot. Bonds11

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

4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 76591982) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID76591982
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)NCCOC)cc1
InChIInChI=1S/C23H27ClN2O4/c1-3-4-14-30-20-11-7-18(8-12-20)22(27)26-21(23(28)25-13-15-29-2)16-17-5-9-19(24)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyRYXOADCNCAUNMD-UHFFFAOYSA-N
XLogP4.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.05
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-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202
4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2907608
N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide
CID 2177928
N-[1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812259
4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 11978645
4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 5165671
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 2909548
N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide
CID 66812382
4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908723
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100545825

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 76591982) is 4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is CCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)NCCOC)cc1.
What is the InChIKey of 4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RYXOADCNCAUNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-3-4-14-30-20-11-7-18(8-12-20)22(27)26-21(23(28)25-13-15-29-2)16-17-5-9-19(24)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 430.93 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 76591982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).