4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

C32H44N2O4 — CID 126697321

IUPAC4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(N4CC(OC)C4)c3)CC2)cc1C
InChIInChI=1S/C32H44N2O4/c1-22-17-26(13-16-31(22)38-3)24-9-7-23(8-10-24)19-34(32(36)25-11-14-29(35)15-12-25)28-6-4-5-27(18-28)33-20-30(21-33)37-2/h4-6,13,16-18,23-25,29-30,35H,7-12,14-15,19-21H2,1-3H3
InChIKeyBYTUMTDXMWURCU-UHFFFAOYSA-N
MW520.71 g/mol
LogP5.70
Rot. Bonds8

About 4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 126697321) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is 4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
PubChem CID126697321
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(N4CC(OC)C4)c3)CC2)cc1C
InChIInChI=1S/C32H44N2O4/c1-22-17-26(13-16-31(22)38-3)24-9-7-23(8-10-24)19-34(32(36)25-11-14-29(35)15-12-25)28-6-4-5-27(18-28)33-20-30(21-33)37-2/h4-6,13,16-18,23-25,29-30,35H,7-12,14-15,19-21H2,1-3H3
InChIKeyBYTUMTDXMWURCU-UHFFFAOYSA-N
XLogP5.70
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 126697321) is 4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(N4CC(OC)C4)c3)CC2)cc1C.
What is the InChIKey of 4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is BYTUMTDXMWURCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-22-17-26(13-16-31(22)38-3)24-9-7-23(8-10-24)19-34(32(36)25-11-14-29(35)15-12-25)28-6-4-5-27(18-28)33-20-30(21-33)37-2/h4-6,13,16-18,23-25,29-30,35H,7-12,14-15,19-21H2,1-3H3.
What are the key properties of 4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 520.71 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[3-(3-methoxyazetidin-1-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 126697321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).