(E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide

C19H19N3O4 — CID 37467981

IUPAC(E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCC(=O)Nc1cccc([C@@H](C)NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O4/c1-13(16-7-5-8-17(12-16)21-14(2)23)20-19(24)11-10-15-6-3-4-9-18(15)22(25)26/h3-13H,1-2H3,(H,20,24)(H,21,23)/b11-10+/t13-/m1/s1
InChIKeyKPTQXSUBAWKDJY-OCHBPSSRSA-N
MW353.38 g/mol
LogP3.44
Rot. Bonds6

About (E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 37467981) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID37467981
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCC(=O)Nc1cccc([C@@H](C)NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O4/c1-13(16-7-5-8-17(12-16)21-14(2)23)20-19(24)11-10-15-6-3-4-9-18(15)22(25)26/h3-13H,1-2H3,(H,20,24)(H,21,23)/b11-10+/t13-/m1/s1
InChIKeyKPTQXSUBAWKDJY-OCHBPSSRSA-N
XLogP3.44
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.44
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

(E)-N-[1-(4-ethylphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17327125
N-[1-(3-acetamidophenyl)ethyl]but-2-enamide
CID 113221646
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid
CID 77020458
(E)-N-(3-acetamido-4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 33307679
N-[1-(3-acetamidophenyl)ethyl]benzamide
CID 46468162
(E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 55581004
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(2-nitrophenyl)prop-2-enoate
CID 7042844
(Z)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 2186661
(E)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 889264

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide (CID 37467981) is (E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide is CC(=O)Nc1cccc([C@@H](C)NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is KPTQXSUBAWKDJY-OCHBPSSRSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13(16-7-5-8-17(12-16)21-14(2)23)20-19(24)11-10-15-6-3-4-9-18(15)22(25)26/h3-13H,1-2H3,(H,20,24)(H,21,23)/b11-10+/t13-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 353.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 37467981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).