CID 58198309

C21H21N3O2 — CID 58198309

IUPAC—
SMILESCN1C(=O)C2(N=C1N)c1ccccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C21H21N3O2/c1-24-18(25)21(23-19(24)22)16-8-4-5-9-17(16)26-20(21)12-10-14-6-2-3-7-15(14)11-13-20/h2-9H,10-13H2,1H3,(H2,22,23)
InChIKeyJNZJTMDNPROKMG-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.38
Rot. Bonds

About CID 58198309

CID 58198309 (PubChem CID 58198309) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol.

Molecular Properties

Compound NameCID 58198309
PubChem CID58198309
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name—
SMILESCN1C(=O)C2(N=C1N)c1ccccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C21H21N3O2/c1-24-18(25)21(23-19(24)22)16-8-4-5-9-17(16)26-20(21)12-10-14-6-2-3-7-15(14)11-13-20/h2-9H,10-13H2,1H3,(H2,22,23)
InChIKeyJNZJTMDNPROKMG-UHFFFAOYSA-N
XLogP2.38
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze CID 58198309 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 CID 58198309?
The IUPAC name of CID 58198309 (CID 58198309) is not available.
What is the SMILES notation for CID 58198309?
The canonical SMILES for CID 58198309 is CN1C(=O)C2(N=C1N)c1ccccc1OC21CCc2ccccc2CC1.
What is the InChIKey of CID 58198309?
The InChIKey is JNZJTMDNPROKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-24-18(25)21(23-19(24)22)16-8-4-5-9-17(16)26-20(21)12-10-14-6-2-3-7-15(14)11-13-20/h2-9H,10-13H2,1H3,(H2,22,23).
What are the key properties of CID 58198309?
CID 58198309 has a molecular weight of 347.42 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198309 is sourced from PubChem (CID 58198309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).