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

C26H33ClN2O3 — CID 132613775

IUPACN-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN2O3/c1-20(26(31)28-23-11-6-3-7-12-23)29(19-21-9-4-2-5-10-21)25(30)13-8-18-32-24-16-14-22(27)15-17-24/h2,4-5,9-10,14-17,20,23H,3,6-8,11-13,18-19H2,1H3,(H,28,31)
InChIKeyCKEQVYOLVIEYBQ-UHFFFAOYSA-N
MW457.01 g/mol
LogP5.37
Rot. Bonds10

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

N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132613775) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132613775
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC NameN-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN2O3/c1-20(26(31)28-23-11-6-3-7-12-23)29(19-21-9-4-2-5-10-21)25(30)13-8-18-32-24-16-14-22(27)15-17-24/h2,4-5,9-10,14-17,20,23H,3,6-8,11-13,18-19H2,1H3,(H,28,31)
InChIKeyCKEQVYOLVIEYBQ-UHFFFAOYSA-N
XLogP5.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.37
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-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100551970
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
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100560334
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 100509916
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100514801
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 133198697
4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 133254022
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598750
4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133252357
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide
CID 100520067
N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 132615822

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (CID 132613775) is N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is CKEQVYOLVIEYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-20(26(31)28-23-11-6-3-7-12-23)29(19-21-9-4-2-5-10-21)25(30)13-8-18-32-24-16-14-22(27)15-17-24/h2,4-5,9-10,14-17,20,23H,3,6-8,11-13,18-19H2,1H3,(H,28,31).
What are the key properties of N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 457.01 g/mol, XLogP of 5.37, 10 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-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132613775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).