2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide

C22H25N3O5 — CID 4949906

IUPAC2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(=O)NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C22H25N3O5/c1-15(2)11-12-30-20-9-7-18(8-10-20)24-22(27)21(23-16(3)26)14-17-5-4-6-19(13-17)25(28)29/h4-10,13-15H,11-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUQFQTNFIWALHGK-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.14
Rot. Bonds9

About 2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide

2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 4949906) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID4949906
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(=O)NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C22H25N3O5/c1-15(2)11-12-30-20-9-7-18(8-10-20)24-22(27)21(23-16(3)26)14-17-5-4-6-19(13-17)25(28)29/h4-10,13-15H,11-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUQFQTNFIWALHGK-UHFFFAOYSA-N
XLogP4.14
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.14
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

(E)-2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6235214
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
(Z)-2-acetamido-N-(3-acetamido-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54777092
2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 4205408
2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496797
(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
2-acetamido-N-(2-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926261
(Z)-2-acetamido-N-[4-methyl-3-(propanoylamino)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 46761048
(Z)-2-acetamido-3-(3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 6232689
(Z)-2-acetamido-3-phenyl-N-(4-propoxyphenyl)prop-2-enamide
CID 8767931

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 4949906) is 2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide is CC(=O)NC(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(OCCC(C)C)cc1.
What is the InChIKey of 2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is UQFQTNFIWALHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15(2)11-12-30-20-9-7-18(8-10-20)24-22(27)21(23-16(3)26)14-17-5-4-6-19(13-17)25(28)29/h4-10,13-15H,11-12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4949906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).