N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide

C30H34Cl2N2O3 — CID 133204384

IUPACN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1
InChIInChI=1S/C30H34Cl2N2O3/c1-3-5-18-33-30(36)28(19-23-10-7-6-8-11-23)34(20-25-26(31)12-9-13-27(25)32)29(35)21-37-24-16-14-22(4-2)15-17-24/h6-17,28H,3-5,18-21H2,1-2H3,(H,33,36)
InChIKeyPQFORVUSNLEITP-UHFFFAOYSA-N
MW541.52 g/mol
LogP6.49
Rot. Bonds13

About N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133204384) has the molecular formula C30H34Cl2N2O3 and a molecular weight of 541.52 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133204384
Molecular FormulaC30H34Cl2N2O3
Molecular Weight541.52 g/mol
Exact Mass540.19
IUPAC NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1
InChIInChI=1S/C30H34Cl2N2O3/c1-3-5-18-33-30(36)28(19-23-10-7-6-8-11-23)34(20-25-26(31)12-9-13-27(25)32)29(35)21-37-24-16-14-22(4-2)15-17-24/h6-17,28H,3-5,18-21H2,1-2H3,(H,33,36)
InChIKeyPQFORVUSNLEITP-UHFFFAOYSA-N
XLogP6.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-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)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100704187
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207336
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100705144
(2S)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100705947
(2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100704101
2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152644
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133204411
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133204390
(2S)-N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100660186
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133204441
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678338
N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133258700

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133204384) is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1.
What is the InChIKey of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is PQFORVUSNLEITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O3/c1-3-5-18-33-30(36)28(19-23-10-7-6-8-11-23)34(20-25-26(31)12-9-13-27(25)32)29(35)21-37-24-16-14-22(4-2)15-17-24/h6-17,28H,3-5,18-21H2,1-2H3,(H,33,36).
What are the key properties of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 541.52 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133204384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).