(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide

C18H24BrN3O2 — CID 108837190

IUPAC(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br
InChIInChI=1S/C18H24BrN3O2/c1-3-4-9-24-10-5-8-21-18(23)15(12-20)13-22-17-7-6-14(2)11-16(17)19/h6-7,11,13,22H,3-5,8-10H2,1-2H3,(H,21,23)/b15-13-
InChIKeyKESQVUDNKWXRJQ-SQFISAMPSA-N
MW394.31 g/mol
LogP3.90
Rot. Bonds10

About (Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide

(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide (PubChem CID 108837190) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
PubChem CID108837190
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br
InChIInChI=1S/C18H24BrN3O2/c1-3-4-9-24-10-5-8-21-18(23)15(12-20)13-22-17-7-6-14(2)11-16(17)19/h6-7,11,13,22H,3-5,8-10H2,1-2H3,(H,21,23)/b15-13-
InChIKeyKESQVUDNKWXRJQ-SQFISAMPSA-N
XLogP3.90
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.90
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)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834219
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
CID 108833847
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108837171
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833479
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834231
(Z)-3-(4-bromoanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836888
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108837064
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836628
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108834031
(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide
CID 108837029
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108836902

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide (CID 108837190) is (Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br.
What is the InChIKey of (Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The InChIKey is KESQVUDNKWXRJQ-SQFISAMPSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-3-4-9-24-10-5-8-21-18(23)15(12-20)13-22-17-7-6-14(2)11-16(17)19/h6-7,11,13,22H,3-5,8-10H2,1-2H3,(H,21,23)/b15-13-.
What are the key properties of (Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide has a molecular weight of 394.31 g/mol, XLogP of 3.90, 10 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)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108837190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).