[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone

C21H36N2O2 — CID 49095794

IUPAC[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
SMILESCC(C)=CC1C(C(=O)N2CCC(CCN3CCOCC3)CC2)C1(C)C
InChIInChI=1S/C21H36N2O2/c1-16(2)15-18-19(21(18,3)4)20(24)23-9-6-17(7-10-23)5-8-22-11-13-25-14-12-22/h15,17-19H,5-14H2,1-4H3
InChIKeyRGCILLUSUMWLTN-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.19
Rot. Bonds5

About [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone

[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone (PubChem CID 49095794) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
PubChem CID49095794
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
SMILESCC(C)=CC1C(C(=O)N2CCC(CCN3CCOCC3)CC2)C1(C)C
InChIInChI=1S/C21H36N2O2/c1-16(2)15-18-19(21(18,3)4)20(24)23-9-6-17(7-10-23)5-8-22-11-13-25-14-12-22/h15,17-19H,5-14H2,1-4H3
InChIKeyRGCILLUSUMWLTN-UHFFFAOYSA-N
XLogP3.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone (CID 49095794) is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone is CC(C)=CC1C(C(=O)N2CCC(CCN3CCOCC3)CC2)C1(C)C.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone?
The InChIKey is RGCILLUSUMWLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-16(2)15-18-19(21(18,3)4)20(24)23-9-6-17(7-10-23)5-8-22-11-13-25-14-12-22/h15,17-19H,5-14H2,1-4H3.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone?
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone has a molecular weight of 348.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 49095794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).