(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

C18H15BrClN3O — CID 108824592

IUPAC(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCCc1ccccc1Br)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H15BrClN3O/c19-15-6-2-1-5-13(15)9-10-22-12-14(11-21)18(24)23-17-8-4-3-7-16(17)20/h1-8,12,22H,9-10H2,(H,23,24)/b14-12-
InChIKeyLTSZHSNBLXGBIU-OWBHPGMISA-N
MW404.70 g/mol
LogP4.28
Rot. Bonds6

About (Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 108824592) has the molecular formula C18H15BrClN3O and a molecular weight of 404.70 g/mol. Its IUPAC name is (Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID108824592
Molecular FormulaC18H15BrClN3O
Molecular Weight404.70 g/mol
Exact Mass403.01
IUPAC Name(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCCc1ccccc1Br)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H15BrClN3O/c19-15-6-2-1-5-13(15)9-10-22-12-14(11-21)18(24)23-17-8-4-3-7-16(17)20/h1-8,12,22H,9-10H2,(H,23,24)/b14-12-
InChIKeyLTSZHSNBLXGBIU-OWBHPGMISA-N
XLogP4.28
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-N-(2-chlorophenyl)-2-cyano-3-(2-hydroxyethylamino)prop-2-enamide
CID 108824466
(Z)-N-(4-amino-2-chlorophenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108859883
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826084
(Z)-3-(2-acetamidoethylamino)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824512
(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858425
4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819373
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855430
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108824495
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849482
2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108845007
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823856
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825051

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 108824592) is (Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/NCCc1ccccc1Br)C(=O)Nc1ccccc1Cl.
What is the InChIKey of (Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is LTSZHSNBLXGBIU-OWBHPGMISA-N. The full InChI is InChI=1S/C18H15BrClN3O/c19-15-6-2-1-5-13(15)9-10-22-12-14(11-21)18(24)23-17-8-4-3-7-16(17)20/h1-8,12,22H,9-10H2,(H,23,24)/b14-12-.
What are the key properties of (Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 404.70 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108824592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).