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

C26H35N3O2 — CID 1066129

IUPAC5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
SMILESC[C@H](NC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCCCC1)c1ccccc1
InChIInChI=1S/C26H35N3O2/c1-19(20-11-7-5-8-12-20)27-25(31)22-17-21(28-24(30)18-26(2,3)4)13-14-23(22)29-15-9-6-10-16-29/h5,7-8,11-14,17,19H,6,9-10,15-16,18H2,1-4H3,(H,27,31)(H,28,30)/t19-/m0/s1
InChIKeyRVNAQJODXPYSSY-IBGZPJMESA-N
MW421.59 g/mol
LogP5.54
Rot. Bonds6

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

5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide (PubChem CID 1066129) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
PubChem CID1066129
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
SMILESC[C@H](NC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCCCC1)c1ccccc1
InChIInChI=1S/C26H35N3O2/c1-19(20-11-7-5-8-12-20)27-25(31)22-17-21(28-24(30)18-26(2,3)4)13-14-23(22)29-15-9-6-10-16-29/h5,7-8,11-14,17,19H,6,9-10,15-16,18H2,1-4H3,(H,27,31)(H,28,30)/t19-/m0/s1
InChIKeyRVNAQJODXPYSSY-IBGZPJMESA-N
XLogP5.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.54
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-(2,2-dimethylpropanoylamino)-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302250
5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 3959596
5-benzamido-N-[(1S)-1-phenylethyl]-2-pyrrolidin-1-ylbenzamide
CID 1063350
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
5-(cyclopentanecarbonylamino)-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 4302444
5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066073
tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate
CID 46185969
5-[(2,6-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3965125
5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 93099771
5-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302536
5-[(2,4-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4544278
5-(cyclohexanecarbonylamino)-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 3689209

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide (CID 1066129) is 5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide is C[C@H](NC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCCCC1)c1ccccc1.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
The InChIKey is RVNAQJODXPYSSY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35N3O2/c1-19(20-11-7-5-8-12-20)27-25(31)22-17-21(28-24(30)18-26(2,3)4)13-14-23(22)29-15-9-6-10-16-29/h5,7-8,11-14,17,19H,6,9-10,15-16,18H2,1-4H3,(H,27,31)(H,28,30)/t19-/m0/s1.
What are the key properties of 5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide has a molecular weight of 421.59 g/mol, XLogP of 5.54, 6 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-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 1066129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).