N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide

C26H36N2O3 — CID 132709943

IUPACN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C26H36N2O3/c1-5-6-17-27-26(30)22(4)28(19-23-11-8-7-10-21(23)3)25(29)12-9-18-31-24-15-13-20(2)14-16-24/h7-8,10-11,13-16,22H,5-6,9,12,17-19H2,1-4H3,(H,27,30)
InChIKeyMRCQWANKUZHVNG-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.80
Rot. Bonds12

About N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide

N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 132709943) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
PubChem CID132709943
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C26H36N2O3/c1-5-6-17-27-26(30)22(4)28(19-23-11-8-7-10-21(23)3)25(29)12-9-18-31-24-15-13-20(2)14-16-24/h7-8,10-11,13-16,22H,5-6,9,12,17-19H2,1-4H3,(H,27,30)
InChIKeyMRCQWANKUZHVNG-UHFFFAOYSA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.80
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

4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100652540
N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132702900
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100529168
4-(4-methylphenoxy)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132709884
N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132707079
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 132660505
N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629794
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100649276
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
CID 132706662
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 132721104
N-benzyl-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132707073
N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132615734

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide (CID 132709943) is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide is CCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is MRCQWANKUZHVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-5-6-17-27-26(30)22(4)28(19-23-11-8-7-10-21(23)3)25(29)12-9-18-31-24-15-13-20(2)14-16-24/h7-8,10-11,13-16,22H,5-6,9,12,17-19H2,1-4H3,(H,27,30).
What are the key properties of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide?
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 424.59 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132709943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).