5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide

C26H35N3O2 — CID 1066073

IUPAC5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(N2CCCCC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C26H35N3O2/c1-26(2,3)19-24(30)28-21-12-13-23(29-16-8-5-9-17-29)22(18-21)25(31)27-15-14-20-10-6-4-7-11-20/h4,6-7,10-13,18H,5,8-9,14-17,19H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyDJAQVTLBICBIFX-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.02
Rot. Bonds7

About 5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide

5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide (PubChem CID 1066073) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
PubChem CID1066073
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(N2CCCCC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C26H35N3O2/c1-26(2,3)19-24(30)28-21-12-13-23(29-16-8-5-9-17-29)22(18-21)25(31)27-15-14-20-10-6-4-7-11-20/h4,6-7,10-13,18H,5,8-9,14-17,19H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyDJAQVTLBICBIFX-UHFFFAOYSA-N
XLogP5.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.02
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-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
CID 42755771
5-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 5106369
N-[2-(diethylamino)ethyl]-5-(3,3-dimethylbutanoylamino)-2-piperidin-1-ylbenzamide
CID 4538451
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1063328
5-[(2,2-dichloroacetyl)amino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066057
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661834
5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1067045
5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066129
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756056
5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3259477
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1063548
N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 1065454

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide (CID 1066073) is 5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide is CC(C)(C)CC(=O)Nc1ccc(N2CCCCC2)c(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The InChIKey is DJAQVTLBICBIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-26(2,3)19-24(30)28-21-12-13-23(29-16-8-5-9-17-29)22(18-21)25(31)27-15-14-20-10-6-4-7-11-20/h4,6-7,10-13,18H,5,8-9,14-17,19H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide has a molecular weight of 421.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 1066073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).