4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol

C27H49ClN2O — CID 58457442

IUPAC4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol
SMILESCC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NCCCC1CC=C(O)CC1
InChIInChI=1S/C27H49ClN2O/c1-20(2)26(29-16-5-6-21-7-13-24(31)14-8-21)18-30-17-15-25(27(3,4)19-30)22-9-11-23(28)12-10-22/h13,20-23,25-26,29,31H,5-12,14-19H2,1-4H3/t21?,22?,23?,25-,26+/m1/s1
InChIKeyLXFFFYCQRDIBOY-GGIPPXQTSA-N
MW453.16 g/mol
LogP6.77
Rot. Bonds9

About 4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol

4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol (PubChem CID 58457442) has the molecular formula C27H49ClN2O and a molecular weight of 453.16 g/mol. Its IUPAC name is 4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol.

Molecular Properties

Compound Name4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol
PubChem CID58457442
Molecular FormulaC27H49ClN2O
Molecular Weight453.16 g/mol
Exact Mass452.35
IUPAC Name4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol
SMILESCC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NCCCC1CC=C(O)CC1
InChIInChI=1S/C27H49ClN2O/c1-20(2)26(29-16-5-6-21-7-13-24(31)14-8-21)18-30-17-15-25(27(3,4)19-30)22-9-11-23(28)12-10-22/h13,20-23,25-26,29,31H,5-12,14-19H2,1-4H3/t21?,22?,23?,25-,26+/m1/s1
InChIKeyLXFFFYCQRDIBOY-GGIPPXQTSA-N
XLogP6.77
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.16
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol?
The IUPAC name of 4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol (CID 58457442) is 4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol.
What is the SMILES notation for 4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol?
The canonical SMILES for 4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol is CC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NCCCC1CC=C(O)CC1.
What is the InChIKey of 4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol?
The InChIKey is LXFFFYCQRDIBOY-GGIPPXQTSA-N. The full InChI is InChI=1S/C27H49ClN2O/c1-20(2)26(29-16-5-6-21-7-13-24(31)14-8-21)18-30-17-15-25(27(3,4)19-30)22-9-11-23(28)12-10-22/h13,20-23,25-26,29,31H,5-12,14-19H2,1-4H3/t21?,22?,23?,25-,26+/m1/s1.
What are the key properties of 4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol?
4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol has a molecular weight of 453.16 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]propyl]cyclohexen-1-ol is sourced from PubChem (CID 58457442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).