2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide

C45H57N5O7S — CID 157499137

IUPAC2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide
SMILESCNC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.COc1ccccc1C(=O)NCC1(c2ccccc2)CCC(NC(=O)NS(C)(=O)=O)CC1
InChIInChI=1S/C23H29N3O5S.C22H28N2O2/c1-31-20-11-7-6-10-19(20)21(27)24-16-23(17-8-4-3-5-9-17)14-12-18(13-15-23)25-22(28)26-32(2,29)30;1-23-18-12-14-22(15-13-18,17-8-4-3-5-9-17)16-24-21(25)19-10-6-7-11-20(19)26-2/h3-11,18H,12-16H2,1-2H3,(H,24,27)(H2,25,26,28);3-11,18,23H,12-16H2,1-2H3,(H,24,25)
InChIKeyBYERSEDVAXMCFM-UHFFFAOYSA-N
MW812.05 g/mol
LogP6.09
Rot. Bonds13

About 2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide

2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide (PubChem CID 157499137) has the molecular formula C45H57N5O7S and a molecular weight of 812.05 g/mol. Its IUPAC name is 2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide
PubChem CID157499137
Molecular FormulaC45H57N5O7S
Molecular Weight812.05 g/mol
Exact Mass811.40
IUPAC Name2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide
SMILESCNC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.COc1ccccc1C(=O)NCC1(c2ccccc2)CCC(NC(=O)NS(C)(=O)=O)CC1
InChIInChI=1S/C23H29N3O5S.C22H28N2O2/c1-31-20-11-7-6-10-19(20)21(27)24-16-23(17-8-4-3-5-9-17)14-12-18(13-15-23)25-22(28)26-32(2,29)30;1-23-18-12-14-22(15-13-18,17-8-4-3-5-9-17)16-24-21(25)19-10-6-7-11-20(19)26-2/h3-11,18H,12-16H2,1-2H3,(H,24,27)(H2,25,26,28);3-11,18,23H,12-16H2,1-2H3,(H,24,25)
InChIKeyBYERSEDVAXMCFM-UHFFFAOYSA-N
XLogP6.09
TPSA163.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.05
LogP ≤ 56.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide?
The IUPAC name of 2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide (CID 157499137) is 2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide is CNC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.COc1ccccc1C(=O)NCC1(c2ccccc2)CCC(NC(=O)NS(C)(=O)=O)CC1.
What is the InChIKey of 2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide?
The InChIKey is BYERSEDVAXMCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S.C22H28N2O2/c1-31-20-11-7-6-10-19(20)21(27)24-16-23(17-8-4-3-5-9-17)14-12-18(13-15-23)25-22(28)26-32(2,29)30;1-23-18-12-14-22(15-13-18,17-8-4-3-5-9-17)16-24-21(25)19-10-6-7-11-20(19)26-2/h3-11,18H,12-16H2,1-2H3,(H,24,27)(H2,25,26,28);3-11,18,23H,12-16H2,1-2H3,(H,24,25).
What are the key properties of 2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide?
2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide has a molecular weight of 812.05 g/mol, XLogP of 6.09, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide is sourced from PubChem (CID 157499137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).