N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide

C27H25BrClN3O4 — CID 141106483

IUPACN'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide
SMILESC=CCOc1ccc(C(=O)c2ccc(Nc3ccc(Br)cc3NC(=O)CCC(N)=O)cc2Cl)c(C)c1
InChIInChI=1S/C27H25BrClN3O4/c1-3-12-36-19-6-8-20(16(2)13-19)27(35)21-7-5-18(15-22(21)29)31-23-9-4-17(28)14-24(23)32-26(34)11-10-25(30)33/h3-9,13-15,31H,1,10-12H2,2H3,(H2,30,33)(H,32,34)
InChIKeyXMJWGSHKMZDYQN-UHFFFAOYSA-N
MW570.87 g/mol
LogP6.15
Rot. Bonds11

About N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide

N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide (PubChem CID 141106483) has the molecular formula C27H25BrClN3O4 and a molecular weight of 570.87 g/mol. Its IUPAC name is N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide.

Molecular Properties

Compound NameN'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide
PubChem CID141106483
Molecular FormulaC27H25BrClN3O4
Molecular Weight570.87 g/mol
Exact Mass569.07
IUPAC NameN'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide
SMILESC=CCOc1ccc(C(=O)c2ccc(Nc3ccc(Br)cc3NC(=O)CCC(N)=O)cc2Cl)c(C)c1
InChIInChI=1S/C27H25BrClN3O4/c1-3-12-36-19-6-8-20(16(2)13-19)27(35)21-7-5-18(15-22(21)29)31-23-9-4-17(28)14-24(23)32-26(34)11-10-25(30)33/h3-9,13-15,31H,1,10-12H2,2H3,(H2,30,33)(H,32,34)
InChIKeyXMJWGSHKMZDYQN-UHFFFAOYSA-N
XLogP6.15
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.87
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone
CID 58677525
N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide
CID 22174482
[4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone
CID 58677636
[4-(3-bromo-2-methylanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanone
CID 69341741
[4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone
CID 142756486
[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone
CID 58677507
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519
2-chloro-N-(2-methyl-4-prop-2-enoxyphenyl)acetamide
CID 92931806
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
[4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione
CID 141030970
[4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 158598925

Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide?
The IUPAC name of N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide (CID 141106483) is N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide.
What is the SMILES notation for N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide?
The canonical SMILES for N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide is C=CCOc1ccc(C(=O)c2ccc(Nc3ccc(Br)cc3NC(=O)CCC(N)=O)cc2Cl)c(C)c1.
What is the InChIKey of N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide?
The InChIKey is XMJWGSHKMZDYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O4/c1-3-12-36-19-6-8-20(16(2)13-19)27(35)21-7-5-18(15-22(21)29)31-23-9-4-17(28)14-24(23)32-26(34)11-10-25(30)33/h3-9,13-15,31H,1,10-12H2,2H3,(H2,30,33)(H,32,34).
What are the key properties of N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide?
N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide has a molecular weight of 570.87 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide is sourced from PubChem (CID 141106483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).