2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide

C22H35NO2 — CID 170201297

IUPAC2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide
SMILESCCCC(C)C(=O)CCCCCc1cccc(NC(=O)C(C)CC)c1
InChIInChI=1S/C22H35NO2/c1-5-11-18(4)21(24)15-9-7-8-12-19-13-10-14-20(16-19)23-22(25)17(3)6-2/h10,13-14,16-18H,5-9,11-12,15H2,1-4H3,(H,23,25)
InChIKeyWTGLYOIXGSOYSE-UHFFFAOYSA-N
MW345.53 g/mol
LogP5.78
Rot. Bonds12

About 2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide

2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide (PubChem CID 170201297) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide
PubChem CID170201297
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide
SMILESCCCC(C)C(=O)CCCCCc1cccc(NC(=O)C(C)CC)c1
InChIInChI=1S/C22H35NO2/c1-5-11-18(4)21(24)15-9-7-8-12-19-13-10-14-20(16-19)23-22(25)17(3)6-2/h10,13-14,16-18H,5-9,11-12,15H2,1-4H3,(H,23,25)
InChIKeyWTGLYOIXGSOYSE-UHFFFAOYSA-N
XLogP5.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 158218990
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
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CID 670010
(2S)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788842
(2R)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788841
[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid
CID 11545181
1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide
CID 67992270
2-methyl-N-phenylpentanamide
CID 4627801
2-bromo-N-[3-(3-hydroxypropyl)phenyl]propanamide
CID 107905690
(2S)-N-(3-aminophenyl)-2-methylbutanamide
CID 40788840
6-amino-N-(3-ethylphenyl)-2-methylheptanamide
CID 65293048
ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
CID 670808

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide?
The IUPAC name of 2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide (CID 170201297) is 2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide.
What is the SMILES notation for 2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide?
The canonical SMILES for 2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide is CCCC(C)C(=O)CCCCCc1cccc(NC(=O)C(C)CC)c1.
What is the InChIKey of 2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide?
The InChIKey is WTGLYOIXGSOYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-5-11-18(4)21(24)15-9-7-8-12-19-13-10-14-20(16-19)23-22(25)17(3)6-2/h10,13-14,16-18H,5-9,11-12,15H2,1-4H3,(H,23,25).
What are the key properties of 2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide?
2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide has a molecular weight of 345.53 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(7-methyl-6-oxodecyl)phenyl]butanamide is sourced from PubChem (CID 170201297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).