5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol

C45H74N4O8S2 — CID 159219844

IUPAC5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1.CCCOC1CCC(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1
InChIInChI=1S/C23H38N2O4S.C22H36N2O4S/c1-5-14-29-19-6-10-23(3,11-7-19)25-12-8-18(9-13-25)24-20-16-22(30(4,27)28)17(2)15-21(20)26;1-4-13-28-19-7-5-18(6-8-19)24-11-9-17(10-12-24)23-20-15-22(29(3,26)27)16(2)14-21(20)25/h15-16,18-19,24,26H,5-14H2,1-4H3;14-15,17-19,23,25H,4-13H2,1-3H3
InChIKeyKRNUQVHATVDXMB-UHFFFAOYSA-N
MW863.24 g/mol
LogP7.83
Rot. Bonds14

About 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol

5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol (PubChem CID 159219844) has the molecular formula C45H74N4O8S2 and a molecular weight of 863.24 g/mol. Its IUPAC name is 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol.

Molecular Properties

Compound Name5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol
PubChem CID159219844
Molecular FormulaC45H74N4O8S2
Molecular Weight863.24 g/mol
Exact Mass862.49
IUPAC Name5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1.CCCOC1CCC(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1
InChIInChI=1S/C23H38N2O4S.C22H36N2O4S/c1-5-14-29-19-6-10-23(3,11-7-19)25-12-8-18(9-13-25)24-20-16-22(30(4,27)28)17(2)15-21(20)26;1-4-13-28-19-7-5-18(6-8-19)24-11-9-17(10-12-24)23-20-15-22(29(3,26)27)16(2)14-21(20)25/h15-16,18-19,24,26H,5-14H2,1-4H3;14-15,17-19,23,25H,4-13H2,1-3H3
InChIKeyKRNUQVHATVDXMB-UHFFFAOYSA-N
XLogP7.83
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.24
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol?
The IUPAC name of 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol (CID 159219844) is 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol.
What is the SMILES notation for 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol?
The canonical SMILES for 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol is CCCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1.CCCOC1CCC(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1.
What is the InChIKey of 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol?
The InChIKey is KRNUQVHATVDXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4S.C22H36N2O4S/c1-5-14-29-19-6-10-23(3,11-7-19)25-12-8-18(9-13-25)24-20-16-22(30(4,27)28)17(2)15-21(20)26;1-4-13-28-19-7-5-18(6-8-19)24-11-9-17(10-12-24)23-20-15-22(29(3,26)27)16(2)14-21(20)25/h15-16,18-19,24,26H,5-14H2,1-4H3;14-15,17-19,23,25H,4-13H2,1-3H3.
What are the key properties of 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol?
5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol has a molecular weight of 863.24 g/mol, XLogP of 7.83, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol;5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol is sourced from PubChem (CID 159219844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).