2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide

C14H17N3O4 — CID 4205408

IUPAC2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(=O)NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)NC(C)C
InChIInChI=1S/C14H17N3O4/c1-9(2)15-14(19)13(16-10(3)18)8-11-5-4-6-12(7-11)17(20)21/h4-9H,1-3H3,(H,15,19)(H,16,18)
InChIKeyOQIYSHVGWUEISB-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.60
Rot. Bonds5

About 2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide

2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 4205408) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide
PubChem CID4205408
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(=O)NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)NC(C)C
InChIInChI=1S/C14H17N3O4/c1-9(2)15-14(19)13(16-10(3)18)8-11-5-4-6-12(7-11)17(20)21/h4-9H,1-3H3,(H,15,19)(H,16,18)
InChIKeyOQIYSHVGWUEISB-UHFFFAOYSA-N
XLogP1.60
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-acetamido-3-(3-nitrophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4926221
(E)-2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 6232705
2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926309
(Z)-2-acetamido-3-(3-nitrophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 43911521
2-acetamido-N-(3,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926208
(Z)-2-acetamido-3-(3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 6232689
2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926207
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
(Z)-2-acetamido-N-(2,4-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17285822
2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926247
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
(Z)-2-acetamido-N-(3-acetamido-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54777092

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of 2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide (CID 4205408) is 2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for 2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for 2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide is CC(=O)NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)NC(C)C.
What is the InChIKey of 2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is OQIYSHVGWUEISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(2)15-14(19)13(16-10(3)18)8-11-5-4-6-12(7-11)17(20)21/h4-9H,1-3H3,(H,15,19)(H,16,18).
What are the key properties of 2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide?
2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 291.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 4205408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).