1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol

C22H41ClN2O — CID 58457859

IUPAC1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol
SMILESCC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC(C)(C)O
InChIInChI=1S/C22H41ClN2O/c1-16(2)20(24-14-22(5,6)26)13-25-12-11-19(21(3,4)15-25)17-7-9-18(23)10-8-17/h7,16,18-20,24,26H,8-15H2,1-6H3/t18?,19-,20+/m1/s1
InChIKeyDQBPXGMUSGDXCH-HUSUDBNBSA-N
MW385.04 g/mol
LogP4.44
Rot. Bonds7

About 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol

1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 58457859) has the molecular formula C22H41ClN2O and a molecular weight of 385.04 g/mol. Its IUPAC name is 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol
PubChem CID58457859
Molecular FormulaC22H41ClN2O
Molecular Weight385.04 g/mol
Exact Mass384.29
IUPAC Name1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol
SMILESCC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC(C)(C)O
InChIInChI=1S/C22H41ClN2O/c1-16(2)20(24-14-22(5,6)26)13-25-12-11-19(21(3,4)15-25)17-7-9-18(23)10-8-17/h7,16,18-20,24,26H,8-15H2,1-6H3/t18?,19-,20+/m1/s1
InChIKeyDQBPXGMUSGDXCH-HUSUDBNBSA-N
XLogP4.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.04
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol (CID 58457859) is 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol is CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC(C)(C)O.
What is the InChIKey of 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is DQBPXGMUSGDXCH-HUSUDBNBSA-N. The full InChI is InChI=1S/C22H41ClN2O/c1-16(2)20(24-14-22(5,6)26)13-25-12-11-19(21(3,4)15-25)17-7-9-18(23)10-8-17/h7,16,18-20,24,26H,8-15H2,1-6H3/t18?,19-,20+/m1/s1.
What are the key properties of 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol?
1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 385.04 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 58457859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).