(2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide

C25H43NO — CID 92692901

IUPAC(2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide
SMILESCCCCC[C@@H](CCCC[C@@H](CC)CCCC)C(=O)Nc1ccccc1C
InChIInChI=1S/C25H43NO/c1-5-8-10-18-23(19-13-12-17-22(7-3)16-9-6-2)25(27)26-24-20-14-11-15-21(24)4/h11,14-15,20,22-23H,5-10,12-13,16-19H2,1-4H3,(H,26,27)/t22-,23-/m0/s1
InChIKeyCFBARQIBIPJOKF-GOTSBHOMSA-N
MW373.63 g/mol
LogP7.91
Rot. Bonds15

About (2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide

(2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide (PubChem CID 92692901) has the molecular formula C25H43NO and a molecular weight of 373.63 g/mol. Its IUPAC name is (2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide.

Molecular Properties

Compound Name(2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide
PubChem CID92692901
Molecular FormulaC25H43NO
Molecular Weight373.63 g/mol
Exact Mass373.33
IUPAC Name(2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide
SMILESCCCCC[C@@H](CCCC[C@@H](CC)CCCC)C(=O)Nc1ccccc1C
InChIInChI=1S/C25H43NO/c1-5-8-10-18-23(19-13-12-17-22(7-3)16-9-6-2)25(27)26-24-20-14-11-15-21(24)4/h11,14-15,20,22-23H,5-10,12-13,16-19H2,1-4H3,(H,26,27)/t22-,23-/m0/s1
InChIKeyCFBARQIBIPJOKF-GOTSBHOMSA-N
XLogP7.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.63
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-ethyl-N-[2-(trifluoromethyl)phenyl]hexanamide
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2-ethylhexyl 3-(2-methylanilino)propanoate
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methyl 2-(2-ethylhexanoylamino)benzoate
CID 4589929
1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea
CID 58918481
N-(2-ethylhexyl)-N'-(2-ethylphenyl)oxamide
CID 4656011
N-(2-methylphenyl)-2-phenylpentanamide
CID 78775166
N-(5-cyano-2-methylphenyl)-2-ethylhexanamide
CID 47475993
N-[5-(diethylamino)-2-methylphenyl]-2-ethylhexanamide
CID 146667862
1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
CID 101499424

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide?
The IUPAC name of (2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide (CID 92692901) is (2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide.
What is the SMILES notation for (2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide?
The canonical SMILES for (2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide is CCCCC[C@@H](CCCC[C@@H](CC)CCCC)C(=O)Nc1ccccc1C.
What is the InChIKey of (2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide?
The InChIKey is CFBARQIBIPJOKF-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H43NO/c1-5-8-10-18-23(19-13-12-17-22(7-3)16-9-6-2)25(27)26-24-20-14-11-15-21(24)4/h11,14-15,20,22-23H,5-10,12-13,16-19H2,1-4H3,(H,26,27)/t22-,23-/m0/s1.
What are the key properties of (2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide?
(2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide has a molecular weight of 373.63 g/mol, XLogP of 7.91, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide is sourced from PubChem (CID 92692901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).