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

C22H18N4O4 — CID 18284824

IUPAC(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H18N4O4/c27-21(14-9-16-5-4-8-20(15-16)26(29)30)23-18-10-12-19(13-11-18)25-22(28)24-17-6-2-1-3-7-17/h1-15H,(H,23,27)(H2,24,25,28)/b14-9+
InChIKeyCNCWHSDMLPUZMP-NTEUORMPSA-N
MW402.41 g/mol
LogP4.89
Rot. Bonds6

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

(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide (PubChem CID 18284824) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
PubChem CID18284824
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H18N4O4/c27-21(14-9-16-5-4-8-20(15-16)26(29)30)23-18-10-12-19(13-11-18)25-22(28)24-17-6-2-1-3-7-17/h1-15H,(H,23,27)(H2,24,25,28)/b14-9+
InChIKeyCNCWHSDMLPUZMP-NTEUORMPSA-N
XLogP4.89
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.89
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)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175952
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17176013
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
CID 17202592

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide (CID 18284824) is (E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide?
The InChIKey is CNCWHSDMLPUZMP-NTEUORMPSA-N. The full InChI is InChI=1S/C22H18N4O4/c27-21(14-9-16-5-4-8-20(15-16)26(29)30)23-18-10-12-19(13-11-18)25-22(28)24-17-6-2-1-3-7-17/h1-15H,(H,23,27)(H2,24,25,28)/b14-9+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide has a molecular weight of 402.41 g/mol, XLogP of 4.89, 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-(phenylcarbamoylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 18284824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).