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

C19H20N4O4 — CID 38175952

IUPAC(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
SMILESCC(C)NC(=O)Nc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N4O4/c1-13(2)20-19(25)22-16-9-7-15(8-10-16)21-18(24)11-6-14-4-3-5-17(12-14)23(26)27/h3-13H,1-2H3,(H,21,24)(H2,20,22,25)/b11-6+
InChIKeyFLPLXZJQXSWEJD-IZZDOVSWSA-N
MW368.39 g/mol
LogP3.78
Rot. Bonds6

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

(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide (PubChem CID 38175952) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
PubChem CID38175952
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
SMILESCC(C)NC(=O)Nc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N4O4/c1-13(2)20-19(25)22-16-9-7-15(8-10-16)21-18(24)11-6-14-4-3-5-17(12-14)23(26)27/h3-13H,1-2H3,(H,21,24)(H2,20,22,25)/b11-6+
InChIKeyFLPLXZJQXSWEJD-IZZDOVSWSA-N
XLogP3.78
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.78
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

(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2268619
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
CID 17202592
(E)-N-[4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7719725
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736
(E)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6109426
N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103598612
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide (CID 38175952) is (E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide is CC(C)NC(=O)Nc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide?
The InChIKey is FLPLXZJQXSWEJD-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-13(2)20-19(25)22-16-9-7-15(8-10-16)21-18(24)11-6-14-4-3-5-17(12-14)23(26)27/h3-13H,1-2H3,(H,21,24)(H2,20,22,25)/b11-6+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide has a molecular weight of 368.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 38175952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).