2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide

C25H31N3O3 — CID 18009423

IUPAC2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide
SMILESC=CCNC(=O)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c1-3-17-26-24(30)28-20-13-15-25(16-14-20,19-9-5-4-6-10-19)18-27-23(29)21-11-7-8-12-22(21)31-2/h3-12,20H,1,13-18H2,2H3,(H,27,29)(H2,26,28,30)
InChIKeyDWUAIAOAUXYSMK-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.79
Rot. Bonds8

About 2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide

2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide (PubChem CID 18009423) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide
PubChem CID18009423
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide
SMILESC=CCNC(=O)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c1-3-17-26-24(30)28-20-13-15-25(16-14-20,19-9-5-4-6-10-19)18-27-23(29)21-11-7-8-12-22(21)31-2/h3-12,20H,1,13-18H2,2H3,(H,27,29)(H2,26,28,30)
InChIKeyDWUAIAOAUXYSMK-UHFFFAOYSA-N
XLogP3.79
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide?
The IUPAC name of 2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide (CID 18009423) is 2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide is C=CCNC(=O)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.
What is the InChIKey of 2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide?
The InChIKey is DWUAIAOAUXYSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-17-26-24(30)28-20-13-15-25(16-14-20,19-9-5-4-6-10-19)18-27-23(29)21-11-7-8-12-22(21)31-2/h3-12,20H,1,13-18H2,2H3,(H,27,29)(H2,26,28,30).
What are the key properties of 2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide?
2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide has a molecular weight of 421.54 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-phenyl-4-(prop-2-enylcarbamoylamino)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 18009423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).