2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide

C24H30N2O6 — CID 646647

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(C(Nc2ccc3c(c2)OCO3)C(=O)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C24H30N2O6/c1-28-20-11-15(12-21(29-2)23(20)30-3)22(24(27)26-16-7-5-4-6-8-16)25-17-9-10-18-19(13-17)32-14-31-18/h9-13,16,22,25H,4-8,14H2,1-3H3,(H,26,27)
InChIKeyKPLDGBRMQQHKJO-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.04
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide

2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 646647) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID646647
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(C(Nc2ccc3c(c2)OCO3)C(=O)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C24H30N2O6/c1-28-20-11-15(12-21(29-2)23(20)30-3)22(24(27)26-16-7-5-4-6-8-16)25-17-9-10-18-19(13-17)32-14-31-18/h9-13,16,22,25H,4-8,14H2,1-3H3,(H,26,27)
InChIKeyKPLDGBRMQQHKJO-UHFFFAOYSA-N
XLogP4.04
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide (CID 646647) is 2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(C(Nc2ccc3c(c2)OCO3)C(=O)NC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is KPLDGBRMQQHKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-28-20-11-15(12-21(29-2)23(20)30-3)22(24(27)26-16-7-5-4-6-8-16)25-17-9-10-18-19(13-17)32-14-31-18/h9-13,16,22,25H,4-8,14H2,1-3H3,(H,26,27).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 442.51 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 646647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).