4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C22H26N2O2 — CID 134002752

IUPAC4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)/C=C/c1ccc(C(=O)NC)cc1
InChIInChI=1S/C22H26N2O2/c1-4-17(2)24(16-19-8-6-5-7-9-19)21(25)15-12-18-10-13-20(14-11-18)22(26)23-3/h5-15,17H,4,16H2,1-3H3,(H,23,26)/b15-12+
InChIKeyDHOXRGYBKBKYOM-NTCAYCPXSA-N
MW350.46 g/mol
LogP3.89
Rot. Bonds7

About 4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 134002752) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID134002752
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)/C=C/c1ccc(C(=O)NC)cc1
InChIInChI=1S/C22H26N2O2/c1-4-17(2)24(16-19-8-6-5-7-9-19)21(25)15-12-18-10-13-20(14-11-18)22(26)23-3/h5-15,17H,4,16H2,1-3H3,(H,23,26)/b15-12+
InChIKeyDHOXRGYBKBKYOM-NTCAYCPXSA-N
XLogP3.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-N-butan-2-yl-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
CID 55687745
4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034315
N-methyl-4-[[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 8966054
benzyl(butan-2-yl)carbamic acid
CID 18954164
4-[3-[cyclopropyl(ethyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 103597808
(E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 43044478
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide
CID 3947047
(E)-N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-phenylprop-2-enamide
CID 16583449
4-[(E)-2-bromoethenyl]-N-methylbenzamide
CID 165471194
4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967218
(E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide
CID 93111358
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 134002752) is 4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CCC(C)N(Cc1ccccc1)C(=O)/C=C/c1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is DHOXRGYBKBKYOM-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-4-17(2)24(16-19-8-6-5-7-9-19)21(25)15-12-18-10-13-20(14-11-18)22(26)23-3/h5-15,17H,4,16H2,1-3H3,(H,23,26)/b15-12+.
What are the key properties of 4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 350.46 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[benzyl(butan-2-yl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 134002752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).