5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide

C16H19ClN4O — CID 20676383

IUPAC5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
SMILESCC1CCCCn2c(C(=O)N=C(N)N)cc3c(Cl)ccc1c32
InChIInChI=1S/C16H19ClN4O/c1-9-4-2-3-7-21-13(15(22)20-16(18)19)8-11-12(17)6-5-10(9)14(11)21/h5-6,8-9H,2-4,7H2,1H3,(H4,18,19,20,22)
InChIKeyNUDOUMQTXHPGGH-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.00
Rot. Bonds1

About 5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide

5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide (PubChem CID 20676383) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
PubChem CID20676383
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
SMILESCC1CCCCn2c(C(=O)N=C(N)N)cc3c(Cl)ccc1c32
InChIInChI=1S/C16H19ClN4O/c1-9-4-2-3-7-21-13(15(22)20-16(18)19)8-11-12(17)6-5-10(9)14(11)21/h5-6,8-9H,2-4,7H2,1H3,(H4,18,19,20,22)
InChIKeyNUDOUMQTXHPGGH-UHFFFAOYSA-N
XLogP3.00
TPSA86.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-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 5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
The IUPAC name of 5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide (CID 20676383) is 5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide is CC1CCCCn2c(C(=O)N=C(N)N)cc3c(Cl)ccc1c32.
What is the InChIKey of 5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
The InChIKey is NUDOUMQTXHPGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-9-4-2-3-7-21-13(15(22)20-16(18)19)8-11-12(17)6-5-10(9)14(11)21/h5-6,8-9H,2-4,7H2,1H3,(H4,18,19,20,22).
What are the key properties of 5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide has a molecular weight of 318.81 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(diaminomethylidene)-9-methyl-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide is sourced from PubChem (CID 20676383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).