[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone

C20H36N2O — CID 98786472

IUPAC[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)N2CCC(CN(C)C(C)C)CC2)C1(C)C
InChIInChI=1S/C20H36N2O/c1-14(2)12-17-18(20(17,5)6)19(23)22-10-8-16(9-11-22)13-21(7)15(3)4/h12,15-18H,8-11,13H2,1-7H3/t17-,18+/m1/s1
InChIKeyWVGWJHYRHCAOQV-MSOLQXFVSA-N
MW320.52 g/mol
LogP3.80
Rot. Bonds5

About [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone

[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone (PubChem CID 98786472) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
PubChem CID98786472
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Name[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)N2CCC(CN(C)C(C)C)CC2)C1(C)C
InChIInChI=1S/C20H36N2O/c1-14(2)12-17-18(20(17,5)6)19(23)22-10-8-16(9-11-22)13-21(7)15(3)4/h12,15-18H,8-11,13H2,1-7H3/t17-,18+/m1/s1
InChIKeyWVGWJHYRHCAOQV-MSOLQXFVSA-N
XLogP3.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone (CID 98786472) is [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone is CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC(CN(C)C(C)C)CC2)C1(C)C.
What is the InChIKey of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone?
The InChIKey is WVGWJHYRHCAOQV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H36N2O/c1-14(2)12-17-18(20(17,5)6)19(23)22-10-8-16(9-11-22)13-21(7)15(3)4/h12,15-18H,8-11,13H2,1-7H3/t17-,18+/m1/s1.
What are the key properties of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone?
[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone has a molecular weight of 320.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 98786472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).