N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide

C28H38N2O4 — CID 100514801

IUPACN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide
SMILESCOc1ccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H38N2O4/c1-21-11-15-26(16-12-21)34-19-7-10-27(31)30(20-23-13-17-25(33-3)18-14-23)22(2)28(32)29-24-8-5-4-6-9-24/h11-18,22,24H,4-10,19-20H2,1-3H3,(H,29,32)/t22-/m1/s1
InChIKeyDCECDWIIUFSFJZ-JOCHJYFZSA-N
MW466.62 g/mol
LogP5.03
Rot. Bonds11

About N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide

N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide (PubChem CID 100514801) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide
PubChem CID100514801
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC NameN-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide
SMILESCOc1ccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H38N2O4/c1-21-11-15-26(16-12-21)34-19-7-10-27(31)30(20-23-13-17-25(33-3)18-14-23)22(2)28(32)29-24-8-5-4-6-9-24/h11-18,22,24H,4-10,19-20H2,1-3H3,(H,29,32)/t22-/m1/s1
InChIKeyDCECDWIIUFSFJZ-JOCHJYFZSA-N
XLogP5.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100598727
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719038
(2R)-N-cyclohexyl-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598775
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100516413
(2R)-N-cyclohexyl-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100515547
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 132714191
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133251250
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-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132613421
(2S)-N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100516623
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598750

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide (CID 100514801) is N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide is COc1ccc(CN(C(=O)CCCOc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide?
The InChIKey is DCECDWIIUFSFJZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-21-11-15-26(16-12-21)34-19-7-10-27(31)30(20-23-13-17-25(33-3)18-14-23)22(2)28(32)29-24-8-5-4-6-9-24/h11-18,22,24H,4-10,19-20H2,1-3H3,(H,29,32)/t22-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide?
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide has a molecular weight of 466.62 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 100514801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).