4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide

C15H20N2O2 — CID 134034315

IUPAC4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCC(C)NC(=O)/C=C/c1ccc(C(=O)NC)cc1
InChIInChI=1S/C15H20N2O2/c1-4-11(2)17-14(18)10-7-12-5-8-13(9-6-12)15(19)16-3/h5-11H,4H2,1-3H3,(H,16,19)(H,17,18)/b10-7+
InChIKeyVULPSBKROKAWMO-JXMROGBWSA-N
MW260.34 g/mol
LogP1.97
Rot. Bonds5

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

4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 134034315) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID134034315
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCC(C)NC(=O)/C=C/c1ccc(C(=O)NC)cc1
InChIInChI=1S/C15H20N2O2/c1-4-11(2)17-14(18)10-7-12-5-8-13(9-6-12)15(19)16-3/h5-11H,4H2,1-3H3,(H,16,19)(H,17,18)/b10-7+
InChIKeyVULPSBKROKAWMO-JXMROGBWSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 95049513
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39399219
4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002714
N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 134062005
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide
CID 82044068
(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide (CID 134034315) is 4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide is CCC(C)NC(=O)/C=C/c1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is VULPSBKROKAWMO-JXMROGBWSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-4-11(2)17-14(18)10-7-12-5-8-13(9-6-12)15(19)16-3/h5-11H,4H2,1-3H3,(H,16,19)(H,17,18)/b10-7+.
What are the key properties of 4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 260.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 134034315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).