2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane

C16H24N2O2 — CID 143093741

IUPAC2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane
SMILESCC(N)C(=O)Nc1ccc(/C=C/C=O)cc1.CCCC
InChIInChI=1S/C12H14N2O2.C4H10/c1-9(13)12(16)14-11-6-4-10(5-7-11)3-2-8-15;1-3-4-2/h2-9H,13H2,1H3,(H,14,16);3-4H2,1-2H3/b3-2+;
InChIKeyQPGVENQJAXDQAP-SQQVDAMQSA-N
MW276.38 g/mol
LogP2.99
Rot. Bonds5

About 2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane

2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane (PubChem CID 143093741) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane.

Molecular Properties

Compound Name2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane
PubChem CID143093741
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane
SMILESCC(N)C(=O)Nc1ccc(/C=C/C=O)cc1.CCCC
InChIInChI=1S/C12H14N2O2.C4H10/c1-9(13)12(16)14-11-6-4-10(5-7-11)3-2-8-15;1-3-4-2/h2-9H,13H2,1H3,(H,14,16);3-4H2,1-2H3/b3-2+;
InChIKeyQPGVENQJAXDQAP-SQQVDAMQSA-N
XLogP2.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide
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(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl formate
CID 155030194
(2R)-2-amino-N-phenylpropanamide
CID 10607114
4-(2-aminopropanoylamino)-N-ethylbenzamide
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4-[[(2R)-2-aminopropanoyl]amino]-N-propylbenzamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane?
The IUPAC name of 2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane (CID 143093741) is 2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane.
What is the SMILES notation for 2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane?
The canonical SMILES for 2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane is CC(N)C(=O)Nc1ccc(/C=C/C=O)cc1.CCCC.
What is the InChIKey of 2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane?
The InChIKey is QPGVENQJAXDQAP-SQQVDAMQSA-N. The full InChI is InChI=1S/C12H14N2O2.C4H10/c1-9(13)12(16)14-11-6-4-10(5-7-11)3-2-8-15;1-3-4-2/h2-9H,13H2,1H3,(H,14,16);3-4H2,1-2H3/b3-2+;.
What are the key properties of 2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane?
2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane has a molecular weight of 276.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]propanamide;butane is sourced from PubChem (CID 143093741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).