4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide

C22H23N3O2 — CID 76860112

IUPAC4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCCCc1ccc(NC(=O)C(C#N)=Cc2ccc(C(=O)NC)cc2)cc1
InChIInChI=1S/C22H23N3O2/c1-3-4-5-16-8-12-20(13-9-16)25-22(27)19(15-23)14-17-6-10-18(11-7-17)21(26)24-2/h6-14H,3-5H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyNTCKRSKRKARGJX-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.93
Rot. Bonds7

About 4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide

4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 76860112) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID76860112
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCCCc1ccc(NC(=O)C(C#N)=Cc2ccc(C(=O)NC)cc2)cc1
InChIInChI=1S/C22H23N3O2/c1-3-4-5-16-8-12-20(13-9-16)25-22(27)19(15-23)14-17-6-10-18(11-7-17)21(26)24-2/h6-14H,3-5H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyNTCKRSKRKARGJX-UHFFFAOYSA-N
XLogP3.93
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2493791
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159
(Z)-3-[butyl(methyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828201
4-[[2-(4-butylphenyl)acetyl]amino]-N-methylbenzamide
CID 29442727
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 4304434
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
(E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 52683235
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 7911825
(E)-N-(4-butylphenyl)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 7967255

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide (CID 76860112) is 4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide is CCCCc1ccc(NC(=O)C(C#N)=Cc2ccc(C(=O)NC)cc2)cc1.
What is the InChIKey of 4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is NTCKRSKRKARGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-3-4-5-16-8-12-20(13-9-16)25-22(27)19(15-23)14-17-6-10-18(11-7-17)21(26)24-2/h6-14H,3-5H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 361.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 76860112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).