2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide

C18H25N3O4 — CID 4926247

IUPAC2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCCCCCNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(C)=O
InChIInChI=1S/C18H25N3O4/c1-3-4-5-6-7-11-19-18(23)17(20-14(2)22)13-15-9-8-10-16(12-15)21(24)25/h8-10,12-13H,3-7,11H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyBWPGBEKHMZJVIU-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.16
Rot. Bonds10

About 2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide

2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 4926247) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide
PubChem CID4926247
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCCCCCNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(C)=O
InChIInChI=1S/C18H25N3O4/c1-3-4-5-6-7-11-19-18(23)17(20-14(2)22)13-15-9-8-10-16(12-15)21(24)25/h8-10,12-13H,3-7,11H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyBWPGBEKHMZJVIU-UHFFFAOYSA-N
XLogP3.16
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-acetamido-3-(3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 6232689
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(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
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide
CID 2933649
2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 4205408
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
(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
2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926207
2-acetamido-3-(3-nitrophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4926221

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide (CID 4926247) is 2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide is CCCCCCCNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(C)=O.
What is the InChIKey of 2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is BWPGBEKHMZJVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-4-5-6-7-11-19-18(23)17(20-14(2)22)13-15-9-8-10-16(12-15)21(24)25/h8-10,12-13H,3-7,11H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of 2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide?
2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4926247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).