(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide

C17H16N4O4 — CID 36824512

IUPAC(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCNC(=O)Nc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H16N4O4/c1-18-17(23)20-14-4-2-3-13(11-14)19-16(22)10-7-12-5-8-15(9-6-12)21(24)25/h2-11H,1H3,(H,19,22)(H2,18,20,23)/b10-7+
InChIKeyCTCBCCQOMGXVSZ-JXMROGBWSA-N
MW340.34 g/mol
LogP3.00
Rot. Bonds5

About (E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 36824512) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID36824512
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCNC(=O)Nc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H16N4O4/c1-18-17(23)20-14-4-2-3-13(11-14)19-16(22)10-7-12-5-8-15(9-6-12)21(24)25/h2-11H,1H3,(H,19,22)(H2,18,20,23)/b10-7+
InChIKeyCTCBCCQOMGXVSZ-JXMROGBWSA-N
XLogP3.00
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.00
H-Bond Donors ≤ 53
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-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 17189316
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 46761992
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3377274
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42765986
(E)-N-[3-(2-methylpropoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186957
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 26162561
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17197068

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 36824512) is (E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide is CNC(=O)Nc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is CTCBCCQOMGXVSZ-JXMROGBWSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-18-17(23)20-14-4-2-3-13(11-14)19-16(22)10-7-12-5-8-15(9-6-12)21(24)25/h2-11H,1H3,(H,19,22)(H2,18,20,23)/b10-7+.
What are the key properties of (E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 340.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 36824512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).