N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide

C31H38N2O3 — CID 100744587

IUPACN-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
SMILESCc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C31H38N2O3/c1-24(2)22-32-31(35)29(21-26-14-6-4-7-15-26)33(23-27-16-11-10-13-25(27)3)30(34)19-12-20-36-28-17-8-5-9-18-28/h4-11,13-18,24,29H,12,19-23H2,1-3H3,(H,32,35)/t29-/m0/s1
InChIKeyNHDXSMSFDFXFMK-LJAQVGFWSA-N
MW486.66 g/mol
LogP5.57
Rot. Bonds13

About N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide

N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide (PubChem CID 100744587) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
PubChem CID100744587
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC NameN-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
SMILESCc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C31H38N2O3/c1-24(2)22-32-31(35)29(21-26-14-6-4-7-15-26)33(23-27-16-11-10-13-25(27)3)30(34)19-12-20-36-28-17-8-5-9-18-28/h4-11,13-18,24,29H,12,19-23H2,1-3H3,(H,32,35)/t29-/m0/s1
InChIKeyNHDXSMSFDFXFMK-LJAQVGFWSA-N
XLogP5.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.57
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-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 132613875
N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132615734
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 133227303
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 100579109
(2R)-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745793
(2S)-2-[[2-(4-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742119
(2S)-2-[[2-(3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745590
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100579163
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744899
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232755
N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 132614382
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742368

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide (CID 100744587) is N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide is Cc1ccccc1CN(C(=O)CCCOc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The InChIKey is NHDXSMSFDFXFMK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-24(2)22-32-31(35)29(21-26-14-6-4-7-15-26)33(23-27-16-11-10-13-25(27)3)30(34)19-12-20-36-28-17-8-5-9-18-28/h4-11,13-18,24,29H,12,19-23H2,1-3H3,(H,32,35)/t29-/m0/s1.
What are the key properties of N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide has a molecular weight of 486.66 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 100744587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).