4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide

C14H17N3O2 — CID 174896778

IUPAC4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCOc1ccccc1NC(=O)C1=CCC(N)(N)C=C1
InChIInChI=1S/C14H17N3O2/c1-19-12-5-3-2-4-11(12)17-13(18)10-6-8-14(15,16)9-7-10/h2-8H,9,15-16H2,1H3,(H,17,18)
InChIKeyREKFHCBSUWPKER-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.13
Rot. Bonds3

About 4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide

4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 174896778) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID174896778
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCOc1ccccc1NC(=O)C1=CCC(N)(N)C=C1
InChIInChI=1S/C14H17N3O2/c1-19-12-5-3-2-4-11(12)17-13(18)10-6-8-14(15,16)9-7-10/h2-8H,9,15-16H2,1H3,(H,17,18)
InChIKeyREKFHCBSUWPKER-UHFFFAOYSA-N
XLogP1.13
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide 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 4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide (CID 174896778) is 4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide is COc1ccccc1NC(=O)C1=CCC(N)(N)C=C1.
What is the InChIKey of 4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is REKFHCBSUWPKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-12-5-3-2-4-11(12)17-13(18)10-6-8-14(15,16)9-7-10/h2-8H,9,15-16H2,1H3,(H,17,18).
What are the key properties of 4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide?
4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diamino-N-(2-methoxyphenyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 174896778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).