(Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C18H15BrClN3O — CID 108823842

IUPAC(Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\NCc1cccc(Br)c1
InChIInChI=1S/C18H15BrClN3O/c1-12-16(20)6-3-7-17(12)23-18(24)14(9-21)11-22-10-13-4-2-5-15(19)8-13/h2-8,11,22H,10H2,1H3,(H,23,24)/b14-11-
InChIKeyZLUZGDWRGVNCTA-KAMYIIQDSA-N
MW404.70 g/mol
LogP4.55
Rot. Bonds5

About (Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

(Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 108823842) has the molecular formula C18H15BrClN3O and a molecular weight of 404.70 g/mol. Its IUPAC name is (Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID108823842
Molecular FormulaC18H15BrClN3O
Molecular Weight404.70 g/mol
Exact Mass403.01
IUPAC Name(Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\NCc1cccc(Br)c1
InChIInChI=1S/C18H15BrClN3O/c1-12-16(20)6-3-7-17(12)23-18(24)14(9-21)11-22-10-13-4-2-5-15(19)8-13/h2-8,11,22H,10H2,1H3,(H,23,24)/b14-11-
InChIKeyZLUZGDWRGVNCTA-KAMYIIQDSA-N
XLogP4.55
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-chloro-2-methylphenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108823571
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823856
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858790
methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108823834
(Z)-N-(4-bromophenyl)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108816011
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824388
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108823850
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108823700
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853197
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 108823842) is (Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\NCc1cccc(Br)c1.
What is the InChIKey of (Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is ZLUZGDWRGVNCTA-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H15BrClN3O/c1-12-16(20)6-3-7-17(12)23-18(24)14(9-21)11-22-10-13-4-2-5-15(19)8-13/h2-8,11,22H,10H2,1H3,(H,23,24)/b14-11-.
What are the key properties of (Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
(Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 404.70 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108823842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).