2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide

C23H27N5O3 — CID 11327640

IUPAC2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
SMILESCc1ccccc1N/C(=N/C(NC(=O)Cc1ccc2c(c1)OCO2)C(C)(C)C)NC#N
InChIInChI=1S/C23H27N5O3/c1-15-7-5-6-8-17(15)26-22(25-13-24)28-21(23(2,3)4)27-20(29)12-16-9-10-18-19(11-16)31-14-30-18/h5-11,21H,12,14H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeyLSEJOJKLDAHQPT-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.29
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide (PubChem CID 11327640) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
PubChem CID11327640
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
SMILESCc1ccccc1N/C(=N/C(NC(=O)Cc1ccc2c(c1)OCO2)C(C)(C)C)NC#N
InChIInChI=1S/C23H27N5O3/c1-15-7-5-6-8-17(15)26-22(25-13-24)28-21(23(2,3)4)27-20(29)12-16-9-10-18-19(11-16)31-14-30-18/h5-11,21H,12,14H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeyLSEJOJKLDAHQPT-UHFFFAOYSA-N
XLogP3.29
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]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-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide (CID 11327640) is 2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide is Cc1ccccc1N/C(=N/C(NC(=O)Cc1ccc2c(c1)OCO2)C(C)(C)C)NC#N.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
The InChIKey is LSEJOJKLDAHQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15-7-5-6-8-17(15)26-22(25-13-24)28-21(23(2,3)4)27-20(29)12-16-9-10-18-19(11-16)31-14-30-18/h5-11,21H,12,14H2,1-4H3,(H,27,29)(H2,25,26,28).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide has a molecular weight of 421.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide is sourced from PubChem (CID 11327640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).