(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide

C18H17N3O4 — CID 46761992

IUPAC(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(=O)N(C)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H17N3O4/c1-13(22)20(2)17-5-3-4-15(12-17)19-18(23)11-8-14-6-9-16(10-7-14)21(24)25/h3-12H,1-2H3,(H,19,23)/b11-8+
InChIKeyURQHKXLHOCRSHY-DHZHZOJOSA-N
MW339.35 g/mol
LogP3.23
Rot. Bonds5

About (E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 46761992) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID46761992
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(=O)N(C)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H17N3O4/c1-13(22)20(2)17-5-3-4-15(12-17)19-18(23)11-8-14-6-9-16(10-7-14)21(24)25/h3-12H,1-2H3,(H,19,23)/b11-8+
InChIKeyURQHKXLHOCRSHY-DHZHZOJOSA-N
XLogP3.23
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
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

N-[3-[acetyl(methyl)amino]phenyl]-4-nitrobenzamide
CID 46761786
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3377274
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 36824512
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 17189316
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
N-[3-[acetyl(methyl)amino]phenyl]-3,5-dinitrobenzamide
CID 46761797
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
N-[3-[(1Z,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]phenyl]acetamide
CID 92526201
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 26162561
N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17231938

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 46761992) is (E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide is CC(=O)N(C)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is URQHKXLHOCRSHY-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-13(22)20(2)17-5-3-4-15(12-17)19-18(23)11-8-14-6-9-16(10-7-14)21(24)25/h3-12H,1-2H3,(H,19,23)/b11-8+.
What are the key properties of (E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 339.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 46761992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).