(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C28H38N2O3 — CID 100533359

IUPAC(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C28H38N2O3/c1-5-26(28(32)29-24-13-7-6-8-14-24)30(18-23-12-10-9-11-21(23)3)27(31)19-33-25-16-15-20(2)22(4)17-25/h9-12,15-17,24,26H,5-8,13-14,18-19H2,1-4H3,(H,29,32)/t26-/m1/s1
InChIKeyPSZFGHFSBVLHJF-AREMUKBSSA-N
MW450.62 g/mol
LogP5.25
Rot. Bonds9

About (2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 100533359) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID100533359
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C28H38N2O3/c1-5-26(28(32)29-24-13-7-6-8-14-24)30(18-23-12-10-9-11-21(23)3)27(31)19-33-25-16-15-20(2)22(4)17-25/h9-12,15-17,24,26H,5-8,13-14,18-19H2,1-4H3,(H,29,32)/t26-/m1/s1
InChIKeyPSZFGHFSBVLHJF-AREMUKBSSA-N
XLogP5.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132611333
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100533637
2-[[2-(4-bromophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132619549
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614683
N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132613118
N-butyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132709971
N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613147
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132614709
N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132615742
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553887
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553899
2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 132947942

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 100533359) is (2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is PSZFGHFSBVLHJF-AREMUKBSSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-5-26(28(32)29-24-13-7-6-8-14-24)30(18-23-12-10-9-11-21(23)3)27(31)19-33-25-16-15-20(2)22(4)17-25/h9-12,15-17,24,26H,5-8,13-14,18-19H2,1-4H3,(H,29,32)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 450.62 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100533359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).