(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

C18H16BrN3O2 — CID 108855446

IUPAC(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Br)c1)C(=O)Nc1ccccc1O
InChIInChI=1S/C18H16BrN3O2/c19-15-5-3-4-13(10-15)8-9-21-12-14(11-20)18(24)22-16-6-1-2-7-17(16)23/h1-7,10,12,21,23H,8-9H2,(H,22,24)/b14-12-
InChIKeyDXVVEZRMLGXFFH-OWBHPGMISA-N
MW386.25 g/mol
LogP3.33
Rot. Bonds6

About (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (PubChem CID 108855446) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
PubChem CID108855446
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Br)c1)C(=O)Nc1ccccc1O
InChIInChI=1S/C18H16BrN3O2/c19-15-5-3-4-13(10-15)8-9-21-12-14(11-20)18(24)22-16-6-1-2-7-17(16)23/h1-7,10,12,21,23H,8-9H2,(H,22,24)/b14-12-
InChIKeyDXVVEZRMLGXFFH-OWBHPGMISA-N
XLogP3.33
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824970
ethyl 2-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827207
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817513
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide
CID 108820496
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854700
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843154
3-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819751
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108843147
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289
(Z)-3-(benzylamino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855171
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108857390
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859174

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (CID 108855446) is (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is N#C/C(=C/NCCc1cccc(Br)c1)C(=O)Nc1ccccc1O.
What is the InChIKey of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The InChIKey is DXVVEZRMLGXFFH-OWBHPGMISA-N. The full InChI is InChI=1S/C18H16BrN3O2/c19-15-5-3-4-13(10-15)8-9-21-12-14(11-20)18(24)22-16-6-1-2-7-17(16)23/h1-7,10,12,21,23H,8-9H2,(H,22,24)/b14-12-.
What are the key properties of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide has a molecular weight of 386.25 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108855446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).