5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide

C28H39N3O2 — CID 3259477

IUPAC5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCCCC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C28H39N3O2/c1-3-5-14-23(4-2)27(32)30-24-15-16-26(31-19-10-7-11-20-31)25(21-24)28(33)29-18-17-22-12-8-6-9-13-22/h6,8-9,12-13,15-16,21,23H,3-5,7,10-11,14,17-20H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyNZNHSAHQDFKJGN-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.80
Rot. Bonds11

About 5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide

5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide (PubChem CID 3259477) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
PubChem CID3259477
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCCCC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C28H39N3O2/c1-3-5-14-23(4-2)27(32)30-24-15-16-26(31-19-10-7-11-20-31)25(21-24)28(33)29-18-17-22-12-8-6-9-13-22/h6,8-9,12-13,15-16,21,23H,3-5,7,10-11,14,17-20H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyNZNHSAHQDFKJGN-UHFFFAOYSA-N
XLogP5.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.80
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)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 4015486
5-(2-ethylhexanoylamino)-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5037076
5-[(2,2-dichloroacetyl)amino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066057
N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide
CID 7230917
5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 7213668
N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5204390
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide
CID 3953572
5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066073
5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1067045
5-[[(2R)-2-ethylhexanoyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 7230501
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661834
5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755847

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide (CID 3259477) is 5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide is CCCCC(CC)C(=O)Nc1ccc(N2CCCCC2)c(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The InChIKey is NZNHSAHQDFKJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-3-5-14-23(4-2)27(32)30-24-15-16-26(31-19-10-7-11-20-31)25(21-24)28(33)29-18-17-22-12-8-6-9-13-22/h6,8-9,12-13,15-16,21,23H,3-5,7,10-11,14,17-20H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide has a molecular weight of 449.64 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 3259477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).