4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C25H34N2O3 — CID 100652540

IUPAC4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C25H34N2O3/c1-18(2)26-25(29)21(5)27(17-22-10-7-6-9-20(22)4)24(28)11-8-16-30-23-14-12-19(3)13-15-23/h6-7,9-10,12-15,18,21H,8,11,16-17H2,1-5H3,(H,26,29)/t21-/m0/s1
InChIKeyVHFFIJVOYUYJSP-NRFANRHFSA-N
MW410.56 g/mol
LogP4.40
Rot. Bonds10

About 4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100652540) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID100652540
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C25H34N2O3/c1-18(2)26-25(29)21(5)27(17-22-10-7-6-9-20(22)4)24(28)11-8-16-30-23-14-12-19(3)13-15-23/h6-7,9-10,12-15,18,21H,8,11,16-17H2,1-5H3,(H,26,29)/t21-/m0/s1
InChIKeyVHFFIJVOYUYJSP-NRFANRHFSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.40
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-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 132709943
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100529168
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719038
N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629794
N-benzyl-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132707073
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100647925
(2S)-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100655267
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132707069
4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100653456
4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132674848
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132655245
2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132662001

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of 4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100652540) is 4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for 4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for 4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccc(OCCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of 4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is VHFFIJVOYUYJSP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-18(2)26-25(29)21(5)27(17-22-10-7-6-9-20(22)4)24(28)11-8-16-30-23-14-12-19(3)13-15-23/h6-7,9-10,12-15,18,21H,8,11,16-17H2,1-5H3,(H,26,29)/t21-/m0/s1.
What are the key properties of 4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 410.56 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100652540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).