2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide

C13H19N3O2 — CID 114104632

IUPAC2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide
SMILESCC1OCCC1CNC(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H19N3O2/c1-8-9(4-5-18-8)7-16-13(17)11-3-2-10(14)6-12(11)15/h2-3,6,8-9H,4-5,7,14-15H2,1H3,(H,16,17)
InChIKeyBAHAGBDYXLNDFQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.01
Rot. Bonds3

About 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide

2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide (PubChem CID 114104632) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide
PubChem CID114104632
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide
SMILESCC1OCCC1CNC(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H19N3O2/c1-8-9(4-5-18-8)7-16-13(17)11-3-2-10(14)6-12(11)15/h2-3,6,8-9H,4-5,7,14-15H2,1H3,(H,16,17)
InChIKeyBAHAGBDYXLNDFQ-UHFFFAOYSA-N
XLogP1.01
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-4-methyl-N-[(2-methyloxolan-3-yl)methyl]benzamide
CID 114105894
4-amino-N-ethyl-2-[(2-methyloxolan-3-yl)amino]benzamide
CID 82725625
2,4-diamino-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65117541
4-amino-1-N,2-N-bis(cyclopropylmethyl)benzene-1,2-dicarboxamide
CID 165390196
4-amino-2-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82726426
2-amino-4-fluoro-N-(2-methyloxolan-3-yl)benzamide
CID 82727863
2-(4-aminopyrazol-1-yl)-N-[(2-methyloxolan-3-yl)methyl]acetamide
CID 114104631
2-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16793100
2-chloro-6-methyl-N-[(2-methyloxolan-3-yl)methyl]pyridine-4-carboxamide
CID 114105394
2,4-diamino-N-(3-ethyl-2-methylcyclopentyl)benzamide
CID 64921700
2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide
CID 61111657
2,4-diamino-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114514867

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide?
The IUPAC name of 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide (CID 114104632) is 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide.
What is the SMILES notation for 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide?
The canonical SMILES for 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide is CC1OCCC1CNC(=O)c1ccc(N)cc1N.
What is the InChIKey of 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide?
The InChIKey is BAHAGBDYXLNDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-9(4-5-18-8)7-16-13(17)11-3-2-10(14)6-12(11)15/h2-3,6,8-9H,4-5,7,14-15H2,1H3,(H,16,17).
What are the key properties of 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide?
2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide has a molecular weight of 249.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-[(2-methyloxolan-3-yl)methyl]benzamide is sourced from PubChem (CID 114104632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).