(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

C16H20BrN3O2 — CID 108834219

IUPAC(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br
InChIInChI=1S/C16H20BrN3O2/c1-3-22-8-4-7-19-16(21)13(10-18)11-20-15-6-5-12(2)9-14(15)17/h5-6,9,11,20H,3-4,7-8H2,1-2H3,(H,19,21)/b13-11-
InChIKeyYDEFFPMXTPXZIC-QBFSEMIESA-N
MW366.26 g/mol
LogP3.12
Rot. Bonds8

About (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 108834219) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID108834219
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br
InChIInChI=1S/C16H20BrN3O2/c1-3-22-8-4-7-19-16(21)13(10-18)11-20-15-6-5-12(2)9-14(15)17/h5-6,9,11,20H,3-4,7-8H2,1-2H3,(H,19,21)/b13-11-
InChIKeyYDEFFPMXTPXZIC-QBFSEMIESA-N
XLogP3.12
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837190
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
CID 108833847
(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834231
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833479
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108834031
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108837171
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836628
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(3-ethoxypropyl)prop-2-enamide
CID 108834093
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(3-ethoxypropyl)prop-2-enamide
CID 108833942
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855775
(Z)-3-(2-bromo-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839801

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (CID 108834219) is (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br.
What is the InChIKey of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is YDEFFPMXTPXZIC-QBFSEMIESA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-3-22-8-4-7-19-16(21)13(10-18)11-20-15-6-5-12(2)9-14(15)17/h5-6,9,11,20H,3-4,7-8H2,1-2H3,(H,19,21)/b13-11-.
What are the key properties of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 366.26 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 108834219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).