(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C18H15BrClN3O — CID 108860623

IUPAC(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H15BrClN3O/c19-15-6-4-13(5-7-15)8-9-22-12-14(11-21)18(24)23-17-3-1-2-16(20)10-17/h1-7,10,12,22H,8-9H2,(H,23,24)/b14-12-
InChIKeyFWJWOYRTLTYIOO-OWBHPGMISA-N
MW404.70 g/mol
LogP4.28
Rot. Bonds6

About (Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 108860623) has the molecular formula C18H15BrClN3O and a molecular weight of 404.70 g/mol. Its IUPAC name is (Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID108860623
Molecular FormulaC18H15BrClN3O
Molecular Weight404.70 g/mol
Exact Mass403.01
IUPAC Name(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H15BrClN3O/c19-15-6-4-13(5-7-15)8-9-22-12-14(11-21)18(24)23-17-3-1-2-16(20)10-17/h1-7,10,12,22H,8-9H2,(H,23,24)/b14-12-
InChIKeyFWJWOYRTLTYIOO-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

3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816398
3-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819750
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108850237
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367
3-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819751
4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819377
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823856
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826088
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842069
(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860604
(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-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 108860623) is (Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is FWJWOYRTLTYIOO-OWBHPGMISA-N. The full InChI is InChI=1S/C18H15BrClN3O/c19-15-6-4-13(5-7-15)8-9-22-12-14(11-21)18(24)23-17-3-1-2-16(20)10-17/h1-7,10,12,22H,8-9H2,(H,23,24)/b14-12-.
What are the key properties of (Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-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-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108860623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).