(E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide

C17H15BrN2O2 — CID 146305595

IUPAC(E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N/C(Cc1ccc(Br)cc1)=N/O
InChIInChI=1S/C17H15BrN2O2/c18-15-9-6-14(7-10-15)12-16(20-22)19-17(21)11-8-13-4-2-1-3-5-13/h1-11,22H,12H2,(H,19,20,21)/b11-8+
InChIKeyJPDPHMAWKGYPOC-DHZHZOJOSA-N
MW359.22 g/mol
LogP3.61
Rot. Bonds4

About (E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide

(E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide (PubChem CID 146305595) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is (E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide
PubChem CID146305595
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name(E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N/C(Cc1ccc(Br)cc1)=N/O
InChIInChI=1S/C17H15BrN2O2/c18-15-9-6-14(7-10-15)12-16(20-22)19-17(21)11-8-13-4-2-1-3-5-13/h1-11,22H,12H2,(H,19,20,21)/b11-8+
InChIKeyJPDPHMAWKGYPOC-DHZHZOJOSA-N
XLogP3.61
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-N-[(E)-N-hydroxy-C-[(E)-2-phenylethenyl]carbonimidoyl]acetamide
CID 142315983
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
(NZ)-N-[(E)-1-(4-bromophenyl)-3-phenylprop-2-enylidene]hydroxylamine
CID 102079705
(E)-3-phenyl-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 17102397
(E)-3-(4-bromophenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 1001333
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702
4-bromo-N-(4-phenylbut-3-en-2-ylideneamino)benzamide
CID 834129
(2Z)-3-(4-bromophenyl)-2-hydroxyiminopropanoic acid
CID 165486392
3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide
CID 12682099
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide (CID 146305595) is (E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N/C(Cc1ccc(Br)cc1)=N/O.
What is the InChIKey of (E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide?
The InChIKey is JPDPHMAWKGYPOC-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c18-15-9-6-14(7-10-15)12-16(20-22)19-17(21)11-8-13-4-2-1-3-5-13/h1-11,22H,12H2,(H,19,20,21)/b11-8+.
What are the key properties of (E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide?
(E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide has a molecular weight of 359.22 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 146305595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).