N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide

C21H25ClN2O3 — CID 100565727

IUPACN-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O3/c1-16(21(26)23-2)24(15-17-7-4-3-5-8-17)20(25)9-6-14-27-19-12-10-18(22)11-13-19/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyBZZHJFZXKFRBSG-INIZCTEOSA-N
MW388.90 g/mol
LogP3.66
Rot. Bonds9

About N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide

N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100565727) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID100565727
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC NameN-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O3/c1-16(21(26)23-2)24(15-17-7-4-3-5-8-17)20(25)9-6-14-27-19-12-10-18(22)11-13-19/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyBZZHJFZXKFRBSG-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-benzyl-4-(4-chlorophenoxy)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565718
N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132665871
N-benzyl-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132657894
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508
4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132763966
N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132613775
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132655245
N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100629757
2-[benzyl-[4-(4-chlorophenoxy)butanoyl]amino]-N-propylbutanamide
CID 132669168
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 133257908
(2R)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-methylpropanamide
CID 100565411
4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132616615

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 100565727) is N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is BZZHJFZXKFRBSG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-16(21(26)23-2)24(15-17-7-4-3-5-8-17)20(25)9-6-14-27-19-12-10-18(22)11-13-19/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide 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-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100565727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).