2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide

C23H29ClN2O3 — CID 132708479

IUPAC2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C23H29ClN2O3/c1-4-5-13-25-23(28)18(3)26(15-19-9-7-6-8-10-19)22(27)16-29-20-11-12-21(24)17(2)14-20/h6-12,14,18H,4-5,13,15-16H2,1-3H3,(H,25,28)
InChIKeyMGVNXUBBDRBWNJ-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.36
Rot. Bonds10

About 2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide

2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide (PubChem CID 132708479) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide
PubChem CID132708479
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C23H29ClN2O3/c1-4-5-13-25-23(28)18(3)26(15-19-9-7-6-8-10-19)22(27)16-29-20-11-12-21(24)17(2)14-20/h6-12,14,18H,4-5,13,15-16H2,1-3H3,(H,25,28)
InChIKeyMGVNXUBBDRBWNJ-UHFFFAOYSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.36
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

(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100563262
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231660
N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132711782
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207253
2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-butylpropanamide
CID 132706995
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153325
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132721144
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132947829
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132721129
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669654
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100550982
(2R)-2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649756

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide (CID 132708479) is 2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide?
The InChIKey is MGVNXUBBDRBWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-4-5-13-25-23(28)18(3)26(15-19-9-7-6-8-10-19)22(27)16-29-20-11-12-21(24)17(2)14-20/h6-12,14,18H,4-5,13,15-16H2,1-3H3,(H,25,28).
What are the key properties of 2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide?
2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide has a molecular weight of 416.95 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132708479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).