N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide

C18H17N3O3 — CID 58407485

IUPACN-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide
SMILESCOc1ccccc1C1=CCOc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C18H17N3O3/c1-23-15-5-3-2-4-13(15)12-8-9-24-16-7-6-11(10-14(12)16)17(22)21-18(19)20/h2-8,10H,9H2,1H3,(H4,19,20,21,22)
InChIKeyRIBCJIOGWMNWKX-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.93
Rot. Bonds3

About N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide

N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide (PubChem CID 58407485) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide
PubChem CID58407485
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide
SMILESCOc1ccccc1C1=CCOc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C18H17N3O3/c1-23-15-5-3-2-4-13(15)12-8-9-24-16-7-6-11(10-14(12)16)17(22)21-18(19)20/h2-8,10H,9H2,1H3,(H4,19,20,21,22)
InChIKeyRIBCJIOGWMNWKX-UHFFFAOYSA-N
XLogP1.93
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide (CID 58407485) is N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide is COc1ccccc1C1=CCOc2ccc(C(=O)N=C(N)N)cc21.
What is the InChIKey of N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide?
The InChIKey is RIBCJIOGWMNWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-23-15-5-3-2-4-13(15)12-8-9-24-16-7-6-11(10-14(12)16)17(22)21-18(19)20/h2-8,10H,9H2,1H3,(H4,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide?
N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide is sourced from PubChem (CID 58407485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).