2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide

C30H34BrClN2O3 — CID 133206220

IUPAC2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C30H34BrClN2O3/c1-4-5-14-33-30(36)27(18-23-10-7-6-8-11-23)34(19-24-12-9-13-25(31)17-24)28(35)20-37-26-15-21(2)29(32)22(3)16-26/h6-13,15-17,27H,4-5,14,18-20H2,1-3H3,(H,33,36)
InChIKeyJTPSCUOQYWVSFM-UHFFFAOYSA-N
MW585.97 g/mol
LogP6.65
Rot. Bonds12

About 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133206220) has the molecular formula C30H34BrClN2O3 and a molecular weight of 585.97 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID133206220
Molecular FormulaC30H34BrClN2O3
Molecular Weight585.97 g/mol
Exact Mass584.14
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C30H34BrClN2O3/c1-4-5-14-33-30(36)27(18-23-10-7-6-8-11-23)34(19-24-12-9-13-25(31)17-24)28(35)20-37-26-15-21(2)29(32)22(3)16-26/h6-13,15-17,27H,4-5,14,18-20H2,1-3H3,(H,33,36)
InChIKeyJTPSCUOQYWVSFM-UHFFFAOYSA-N
XLogP6.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.97
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide 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

(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669654
(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100626910
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100662880
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669402
(2R)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100639220
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669705
(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671441
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249421
(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671457
(2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670696
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669428
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100695063

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 133206220) is 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is JTPSCUOQYWVSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrClN2O3/c1-4-5-14-33-30(36)27(18-23-10-7-6-8-11-23)34(19-24-12-9-13-25(31)17-24)28(35)20-37-26-15-21(2)29(32)22(3)16-26/h6-13,15-17,27H,4-5,14,18-20H2,1-3H3,(H,33,36).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 585.97 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133206220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).