(4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate

C21H24N2O3 — CID 170252392

IUPAC(4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate
SMILESCc1cccc(C)c1NC(=O)C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H24N2O3/c1-15-7-6-8-16(2)18(15)23-19(24)20(25)26-21(11-13-22-14-12-21)17-9-4-3-5-10-17/h3-10,22H,11-14H2,1-2H3,(H,23,24)
InChIKeyKLEWPMWQBIOSGO-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.06
Rot. Bonds3

About (4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate

(4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate (PubChem CID 170252392) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate
PubChem CID170252392
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate
SMILESCc1cccc(C)c1NC(=O)C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H24N2O3/c1-15-7-6-8-16(2)18(15)23-19(24)20(25)26-21(11-13-22-14-12-21)17-9-4-3-5-10-17/h3-10,22H,11-14H2,1-2H3,(H,23,24)
InChIKeyKLEWPMWQBIOSGO-UHFFFAOYSA-N
XLogP3.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate
CID 167314795
(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate
CID 167315352
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
(4-phenylpiperidin-4-yl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 167314637
(4-phenylpiperidin-4-yl) 2-chloropropanoate
CID 167314944
(4-phenylpiperidin-4-yl) 3-acetyloxy-2-methylbenzoate
CID 167315206
(4-phenylpiperidin-4-yl) 2-chloroacetate
CID 167316132
(4-phenylpiperidin-4-yl) 2-aminobenzoate
CID 167315238
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
1-(2,6-dimethylphenyl)-3-(1-phenylcyclopropyl)urea
CID 110469284
(4-phenylpiperidin-4-yl) 4-bromobutanoate
CID 167315705
(4-phenylpiperidin-4-yl) 2-phenoxypropanoate
CID 167315051

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate (CID 170252392) is (4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate is Cc1cccc(C)c1NC(=O)C(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate?
The InChIKey is KLEWPMWQBIOSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-7-6-8-16(2)18(15)23-19(24)20(25)26-21(11-13-22-14-12-21)17-9-4-3-5-10-17/h3-10,22H,11-14H2,1-2H3,(H,23,24).
What are the key properties of (4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate?
(4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate has a molecular weight of 352.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate is sourced from PubChem (CID 170252392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).