N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide

C21H25ClN2O3 — CID 100616508

IUPACN-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C21H25ClN2O3/c1-16(21(26)23-2)24(15-17-8-6-9-18(22)14-17)20(25)12-7-13-27-19-10-4-3-5-11-19/h3-6,8-11,14,16H,7,12-13,15H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyVECDPKUVLSOPSV-INIZCTEOSA-N
MW388.90 g/mol
LogP3.66
Rot. Bonds9

About N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide

N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide (PubChem CID 100616508) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
PubChem CID100616508
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C21H25ClN2O3/c1-16(21(26)23-2)24(15-17-8-6-9-18(22)14-17)20(25)12-7-13-27-19-10-4-3-5-11-19/h3-6,8-11,14,16H,7,12-13,15H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyVECDPKUVLSOPSV-INIZCTEOSA-N
XLogP3.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.66
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

N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132947564
N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565727
N-benzyl-4-(4-chlorophenoxy)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565718
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100551970
2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
CID 132761704
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 133257908
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132655245
N-benzyl-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132657894
N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100706000
N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132947565
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100617677
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100641853

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide (CID 100616508) is N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide is CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The InChIKey is VECDPKUVLSOPSV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-16(21(26)23-2)24(15-17-8-6-9-18(22)14-17)20(25)12-7-13-27-19-10-4-3-5-11-19/h3-6,8-11,14,16H,7,12-13,15H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide has a molecular weight of 388.90 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 100616508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).