2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide

C32H44N2O4 — CID 145487640

IUPAC2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide
SMILESCN(CCN(C)C(=O)C1CCCCC1(O)Cc1ccccc1)C(=O)C1CCCCC1(O)Cc1ccccc1
InChIInChI=1S/C32H44N2O4/c1-33(29(35)27-17-9-11-19-31(27,37)23-25-13-5-3-6-14-25)21-22-34(2)30(36)28-18-10-12-20-32(28,38)24-26-15-7-4-8-16-26/h3-8,13-16,27-28,37-38H,9-12,17-24H2,1-2H3
InChIKeyMPSOIQPWNUXFRV-UHFFFAOYSA-N
MW520.71 g/mol
LogP4.23
Rot. Bonds9

About 2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide

2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide (PubChem CID 145487640) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is 2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide
PubChem CID145487640
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide
SMILESCN(CCN(C)C(=O)C1CCCCC1(O)Cc1ccccc1)C(=O)C1CCCCC1(O)Cc1ccccc1
InChIInChI=1S/C32H44N2O4/c1-33(29(35)27-17-9-11-19-31(27,37)23-25-13-5-3-6-14-25)21-22-34(2)30(36)28-18-10-12-20-32(28,38)24-26-15-7-4-8-16-26/h3-8,13-16,27-28,37-38H,9-12,17-24H2,1-2H3
InChIKeyMPSOIQPWNUXFRV-UHFFFAOYSA-N
XLogP4.23
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide (CID 145487640) is 2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide is CN(CCN(C)C(=O)C1CCCCC1(O)Cc1ccccc1)C(=O)C1CCCCC1(O)Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide?
The InChIKey is MPSOIQPWNUXFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-33(29(35)27-17-9-11-19-31(27,37)23-25-13-5-3-6-14-25)21-22-34(2)30(36)28-18-10-12-20-32(28,38)24-26-15-7-4-8-16-26/h3-8,13-16,27-28,37-38H,9-12,17-24H2,1-2H3.
What are the key properties of 2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide?
2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 520.71 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-[(2-benzyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 145487640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).