N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide

C20H19N3O5 — CID 10937797

IUPACN-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide
SMILESCC(=O)/C=C/c1ccc(C(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(N)=O)cc1
InChIInChI=1S/C20H19N3O5/c1-13(24)2-3-14-4-8-16(9-5-14)20(26)22-18(19(21)25)12-15-6-10-17(11-7-15)23(27)28/h2-11,18H,12H2,1H3,(H2,21,25)(H,22,26)/b3-2+
InChIKeyYVMIMISTQZEYID-NSCUHMNNSA-N
MW381.39 g/mol
LogP2.02
Rot. Bonds8

About N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide

N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide (PubChem CID 10937797) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide
PubChem CID10937797
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC NameN-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide
SMILESCC(=O)/C=C/c1ccc(C(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(N)=O)cc1
InChIInChI=1S/C20H19N3O5/c1-13(24)2-3-14-4-8-16(9-5-14)20(26)22-18(19(21)25)12-15-6-10-17(11-7-15)23(27)28/h2-11,18H,12H2,1H3,(H2,21,25)(H,22,26)/b3-2+
InChIKeyYVMIMISTQZEYID-NSCUHMNNSA-N
XLogP2.02
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860644
4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
CID 71925142
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate
CID 44572494
(2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide
CID 173299996

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide?
The IUPAC name of N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide (CID 10937797) is N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide.
What is the SMILES notation for N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide?
The canonical SMILES for N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide is CC(=O)/C=C/c1ccc(C(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(N)=O)cc1.
What is the InChIKey of N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide?
The InChIKey is YVMIMISTQZEYID-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-13(24)2-3-14-4-8-16(9-5-14)20(26)22-18(19(21)25)12-15-6-10-17(11-7-15)23(27)28/h2-11,18H,12H2,1H3,(H2,21,25)(H,22,26)/b3-2+.
What are the key properties of N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide?
N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide has a molecular weight of 381.39 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide is sourced from PubChem (CID 10937797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).