(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide

C22H27ClN2O3 — CID 100550982

IUPAC(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1
InChIInChI=1S/C22H27ClN2O3/c1-3-4-13-24-22(27)17(2)25(15-18-9-8-10-19(23)14-18)21(26)16-28-20-11-6-5-7-12-20/h5-12,14,17H,3-4,13,15-16H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyIHYSKOZQHRJICI-QGZVFWFLSA-N
MW402.92 g/mol
LogP4.05
Rot. Bonds10

About (2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide

(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide (PubChem CID 100550982) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
PubChem CID100550982
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1
InChIInChI=1S/C22H27ClN2O3/c1-3-4-13-24-22(27)17(2)25(15-18-9-8-10-19(23)14-18)21(26)16-28-20-11-6-5-7-12-20/h5-12,14,17H,3-4,13,15-16H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyIHYSKOZQHRJICI-QGZVFWFLSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.05
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-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 100556136
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide
CID 133151712
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132708529
N-butan-2-yl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133225384
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide
CID 100557590
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132708532
N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132947564
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100718707
(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564779
2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-butylpropanamide
CID 132706995
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 133257908
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100626798

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide?
The IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide (CID 100550982) is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide?
The canonical SMILES for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1.
What is the InChIKey of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide?
The InChIKey is IHYSKOZQHRJICI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-3-4-13-24-22(27)17(2)25(15-18-9-8-10-19(23)14-18)21(26)16-28-20-11-6-5-7-12-20/h5-12,14,17H,3-4,13,15-16H2,1-2H3,(H,24,27)/t17-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide?
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide has a molecular weight of 402.92 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide is sourced from PubChem (CID 100550982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).