3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C19H15BrClN3O3 — CID 1348201

IUPAC3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1cc(Cl)ccc1NC(=O)C(C#N)=Cc1ccc(OCC(N)=O)c(Br)c1
InChIInChI=1S/C19H15BrClN3O3/c1-11-6-14(21)3-4-16(11)24-19(26)13(9-22)7-12-2-5-17(15(20)8-12)27-10-18(23)25/h2-8H,10H2,1H3,(H2,23,25)(H,24,26)
InChIKeyPGVUHEYRUQEVMQ-UHFFFAOYSA-N
MW448.70 g/mol
LogP3.82
Rot. Bonds6

About 3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 1348201) has the molecular formula C19H15BrClN3O3 and a molecular weight of 448.70 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID1348201
Molecular FormulaC19H15BrClN3O3
Molecular Weight448.70 g/mol
Exact Mass447.00
IUPAC Name3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1cc(Cl)ccc1NC(=O)C(C#N)=Cc1ccc(OCC(N)=O)c(Br)c1
InChIInChI=1S/C19H15BrClN3O3/c1-11-6-14(21)3-4-16(11)24-19(26)13(9-22)7-12-2-5-17(15(20)8-12)27-10-18(23)25/h2-8H,10H2,1H3,(H2,23,25)(H,24,26)
InChIKeyPGVUHEYRUQEVMQ-UHFFFAOYSA-N
XLogP3.82
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.70
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1348202
2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 3140789
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4255159
3-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 71947288
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6268400
(E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225560
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126273197
(E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide
CID 126226619
(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126383035
(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126392594
(E)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126272417

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 1348201) is 3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is Cc1cc(Cl)ccc1NC(=O)C(C#N)=Cc1ccc(OCC(N)=O)c(Br)c1.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is PGVUHEYRUQEVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN3O3/c1-11-6-14(21)3-4-16(11)24-19(26)13(9-22)7-12-2-5-17(15(20)8-12)27-10-18(23)25/h2-8H,10H2,1H3,(H2,23,25)(H,24,26).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 448.70 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 1348201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).