(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol

C34H61ClN2O — CID 118964586

IUPAC(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol
SMILESCC1CCCC(C2CCCC(C(C)N[C@H](C(C)C)C(O)N3CCC(C)(C4CC=C(Cl)CC4)C(C)(C)C3)C2)C1
InChIInChI=1S/C34H61ClN2O/c1-23(2)31(36-25(4)26-11-9-13-28(21-26)27-12-8-10-24(3)20-27)32(38)37-19-18-34(7,33(5,6)22-37)29-14-16-30(35)17-15-29/h16,23-29,31-32,36,38H,8-15,17-22H2,1-7H3/t24?,25?,26?,27?,28?,29?,31-,32?,34?/m1/s1
InChIKeyHZFCCGYMMAFYQC-NYWDFODDSA-N
MW549.33 g/mol
LogP8.60
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol (PubChem CID 118964586) has the molecular formula C34H61ClN2O and a molecular weight of 549.33 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol
PubChem CID118964586
Molecular FormulaC34H61ClN2O
Molecular Weight549.33 g/mol
Exact Mass548.45
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol
SMILESCC1CCCC(C2CCCC(C(C)N[C@H](C(C)C)C(O)N3CCC(C)(C4CC=C(Cl)CC4)C(C)(C)C3)C2)C1
InChIInChI=1S/C34H61ClN2O/c1-23(2)31(36-25(4)26-11-9-13-28(21-26)27-12-8-10-24(3)20-27)32(38)37-19-18-34(7,33(5,6)22-37)29-14-16-30(35)17-15-29/h16,23-29,31-32,36,38H,8-15,17-22H2,1-7H3/t24?,25?,26?,27?,28?,29?,31-,32?,34?/m1/s1
InChIKeyHZFCCGYMMAFYQC-NYWDFODDSA-N
XLogP8.60
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.33
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol (CID 118964586) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol is CC1CCCC(C2CCCC(C(C)N[C@H](C(C)C)C(O)N3CCC(C)(C4CC=C(Cl)CC4)C(C)(C)C3)C2)C1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol?
The InChIKey is HZFCCGYMMAFYQC-NYWDFODDSA-N. The full InChI is InChI=1S/C34H61ClN2O/c1-23(2)31(36-25(4)26-11-9-13-28(21-26)27-12-8-10-24(3)20-27)32(38)37-19-18-34(7,33(5,6)22-37)29-14-16-30(35)17-15-29/h16,23-29,31-32,36,38H,8-15,17-22H2,1-7H3/t24?,25?,26?,27?,28?,29?,31-,32?,34?/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol?
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol has a molecular weight of 549.33 g/mol, XLogP of 8.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-[1-[3-(3-methylcyclohexyl)cyclohexyl]ethylamino]butan-1-ol is sourced from PubChem (CID 118964586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).