N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C23H28Cl2N2O3 — CID 132717282

IUPACN-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N2O3/c1-4-5-11-26-23(29)17(3)27(14-18-8-6-7-16(2)12-18)22(28)15-30-21-10-9-19(24)13-20(21)25/h6-10,12-13,17H,4-5,11,14-15H2,1-3H3,(H,26,29)
InChIKeyMRBWDXWKRZCHFZ-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.01
Rot. Bonds10

About N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 132717282) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID132717282
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC NameN-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N2O3/c1-4-5-11-26-23(29)17(3)27(14-18-8-6-7-16(2)12-18)22(28)15-30-21-10-9-19(24)13-20(21)25/h6-10,12-13,17H,4-5,11,14-15H2,1-3H3,(H,26,29)
InChIKeyMRBWDXWKRZCHFZ-UHFFFAOYSA-N
XLogP5.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132667145
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132677067
2-[[2-(2-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132661900
N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132709997
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100516516
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]propanamide
CID 132711780
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258652
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132707100
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide
CID 100557590
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
CID 132712859
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667025

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 132717282) is N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is MRBWDXWKRZCHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-4-5-11-26-23(29)17(3)27(14-18-8-6-7-16(2)12-18)22(28)15-30-21-10-9-19(24)13-20(21)25/h6-10,12-13,17H,4-5,11,14-15H2,1-3H3,(H,26,29).
What are the key properties of N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 451.39 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132717282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).