(1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H26N2O2 — CID 98136344

IUPAC(1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(C(=O)[C@H]1C[C@H]2C=C[C@H]1C2)C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-22(21(25)19-14-15-7-8-17(19)13-15)18-9-11-23(12-10-18)20(24)16-5-3-2-4-6-16/h2-8,15,17-19H,9-14H2,1H3/t15-,17-,19-/m0/s1
InChIKeySQMPSMIQUYOYPH-IEZWGBDMSA-N
MW338.45 g/mol
LogP2.96
Rot. Bonds3

About (1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98136344) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98136344
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(C(=O)[C@H]1C[C@H]2C=C[C@H]1C2)C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-22(21(25)19-14-15-7-8-17(19)13-15)18-9-11-23(12-10-18)20(24)16-5-3-2-4-6-16/h2-8,15,17-19H,9-14H2,1H3/t15-,17-,19-/m0/s1
InChIKeySQMPSMIQUYOYPH-IEZWGBDMSA-N
XLogP2.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzoylpiperidin-4-yl)-N-methylacetamide
CID 166180751
[4-(dimethylamino)piperidin-1-yl]-phenylmethanone;ethane;methanamine
CID 54098461
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110
(4-methylsulfanylpiperidin-1-yl)-phenylmethanone
CID 58285191
4-[(1-benzoylpiperidine-4-carbonyl)-methylamino]butanoic acid
CID 119173154
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
(Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid
CID 67133158
1-(1-benzoylpiperidin-4-yl)-3-(dimethylamino)propan-1-one
CID 59178266
4-benzoyl-N,N-dimethylpiperazine-1-carboxamide
CID 1121209
1-benzoyl-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylpiperidine-3-carboxamide
CID 86901383
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98136344) is (1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CN(C(=O)[C@H]1C[C@H]2C=C[C@H]1C2)C1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is SQMPSMIQUYOYPH-IEZWGBDMSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-22(21(25)19-14-15-7-8-17(19)13-15)18-9-11-23(12-10-18)20(24)16-5-3-2-4-6-16/h2-8,15,17-19H,9-14H2,1H3/t15-,17-,19-/m0/s1.
What are the key properties of (1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98136344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).