(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine

C32H58ClN3S — CID 58457408

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CNSC2CC=CCC2)C1
InChIInChI=1S/C32H58ClN3S/c1-24(2)31(22-36-18-17-30(32(3,4)23-36)27-13-15-28(33)16-14-27)34-20-25-9-8-10-26(19-25)21-35-37-29-11-6-5-7-12-29/h5-6,24-31,34-35H,7-23H2,1-4H3/t25?,26?,27?,28?,29?,30-,31+/m1/s1
InChIKeyRZOORPZVNDKORC-VHZVALKJSA-N
MW552.36 g/mol
LogP7.90
Rot. Bonds11

About (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine (PubChem CID 58457408) has the molecular formula C32H58ClN3S and a molecular weight of 552.36 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine
PubChem CID58457408
Molecular FormulaC32H58ClN3S
Molecular Weight552.36 g/mol
Exact Mass551.40
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CNSC2CC=CCC2)C1
InChIInChI=1S/C32H58ClN3S/c1-24(2)31(22-36-18-17-30(32(3,4)23-36)27-13-15-28(33)16-14-27)34-20-25-9-8-10-26(19-25)21-35-37-29-11-6-5-7-12-29/h5-6,24-31,34-35H,7-23H2,1-4H3/t25?,26?,27?,28?,29?,30-,31+/m1/s1
InChIKeyRZOORPZVNDKORC-VHZVALKJSA-N
XLogP7.90
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.36
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine (CID 58457408) is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CNSC2CC=CCC2)C1.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine?
The InChIKey is RZOORPZVNDKORC-VHZVALKJSA-N. The full InChI is InChI=1S/C32H58ClN3S/c1-24(2)31(22-36-18-17-30(32(3,4)23-36)27-13-15-28(33)16-14-27)34-20-25-9-8-10-26(19-25)21-35-37-29-11-6-5-7-12-29/h5-6,24-31,34-35H,7-23H2,1-4H3/t25?,26?,27?,28?,29?,30-,31+/m1/s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine?
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine has a molecular weight of 552.36 g/mol, XLogP of 7.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(cyclohex-3-en-1-ylsulfanylamino)methyl]cyclohexyl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).