N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide

C26H33ClN2O3 — CID 100551970

IUPACN-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C26H33ClN2O3/c1-20(26(31)28-23-12-4-2-5-13-23)29(19-21-10-8-11-22(27)18-21)25(30)16-9-17-32-24-14-6-3-7-15-24/h3,6-8,10-11,14-15,18,20,23H,2,4-5,9,12-13,16-17,19H2,1H3,(H,28,31)/t20-/m1/s1
InChIKeyJBSVBDLYKCWYJD-HXUWFJFHSA-N
MW457.01 g/mol
LogP5.37
Rot. Bonds10

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

N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide (PubChem CID 100551970) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
PubChem CID100551970
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C26H33ClN2O3/c1-20(26(31)28-23-12-4-2-5-13-23)29(19-21-10-8-11-22(27)18-21)25(30)16-9-17-32-24-14-6-3-7-15-24/h3,6-8,10-11,14-15,18,20,23H,2,4-5,9,12-13,16-17,19H2,1H3,(H,28,31)/t20-/m1/s1
InChIKeyJBSVBDLYKCWYJD-HXUWFJFHSA-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'}

Analyze N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide with MolForge

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Related Compounds

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 100509916
N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132613775
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508
N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132947564
(2S)-2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
CID 100548853
(2R)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100553664
N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100553522
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexylpropanamide
CID 133174632
4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 133174629
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133196631
2-[[2-(3-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612036
2-[(3-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133263757

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide (CID 100551970) is N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The InChIKey is JBSVBDLYKCWYJD-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-20(26(31)28-23-12-4-2-5-13-23)29(19-21-10-8-11-22(27)18-21)25(30)16-9-17-32-24-14-6-3-7-15-24/h3,6-8,10-11,14-15,18,20,23H,2,4-5,9,12-13,16-17,19H2,1H3,(H,28,31)/t20-/m1/s1.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide 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-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 100551970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).