5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide

C29H41N3O2 — CID 4015486

IUPAC5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C29H41N3O2/c1-4-6-12-24(5-2)28(33)31-25-13-14-27(32-19-16-22(3)17-20-32)26(21-25)29(34)30-18-15-23-10-8-7-9-11-23/h7-11,13-14,21-22,24H,4-6,12,15-20H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyWGGVXXWGTWEANU-UHFFFAOYSA-N
MW463.67 g/mol
LogP6.05
Rot. Bonds11

About 5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide

5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide (PubChem CID 4015486) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
PubChem CID4015486
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Name5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C29H41N3O2/c1-4-6-12-24(5-2)28(33)31-25-13-14-27(32-19-16-22(3)17-20-32)26(21-25)29(34)30-18-15-23-10-8-7-9-11-23/h7-11,13-14,21-22,24H,4-6,12,15-20H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyWGGVXXWGTWEANU-UHFFFAOYSA-N
XLogP6.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3259477
5-[[(2R)-2-ethylhexanoyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 7230501
5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42751352
5-[(2-fluorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 1067247
5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 42661889
N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 4621165
5-[(4-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 3661404
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide
CID 3953572
5-(2-ethylhexanoylamino)-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5037076
5-[(4-methoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 1067260
2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 92967321
2-(4-benzylpiperidin-1-yl)-5-(butanoylamino)-N-(2-phenylethyl)benzamide
CID 3879106

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide?
The IUPAC name of 5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide (CID 4015486) is 5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide?
The canonical SMILES for 5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide is CCCCC(CC)C(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide?
The InChIKey is WGGVXXWGTWEANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-4-6-12-24(5-2)28(33)31-25-13-14-27(32-19-16-22(3)17-20-32)26(21-25)29(34)30-18-15-23-10-8-7-9-11-23/h7-11,13-14,21-22,24H,4-6,12,15-20H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of 5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide?
5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide has a molecular weight of 463.67 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 4015486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).