N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide

C20H21N3O3 — CID 58406629

IUPACN-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide
SMILESCOc1ccccc1C1=CC(C)(C)Oc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C20H21N3O3/c1-20(2)11-15(13-6-4-5-7-16(13)25-3)14-10-12(8-9-17(14)26-20)18(24)23-19(21)22/h4-11H,1-3H3,(H4,21,22,23,24)
InChIKeyZRVIIXTZJJMRJT-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.71
Rot. Bonds3

About N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide

N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide (PubChem CID 58406629) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide
PubChem CID58406629
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide
SMILESCOc1ccccc1C1=CC(C)(C)Oc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C20H21N3O3/c1-20(2)11-15(13-6-4-5-7-16(13)25-3)14-10-12(8-9-17(14)26-20)18(24)23-19(21)22/h4-11H,1-3H3,(H4,21,22,23,24)
InChIKeyZRVIIXTZJJMRJT-UHFFFAOYSA-N
XLogP2.71
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.71
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)-2,2-dimethylchromene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide (CID 58406629) is N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide is COc1ccccc1C1=CC(C)(C)Oc2ccc(C(=O)N=C(N)N)cc21.
What is the InChIKey of N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide?
The InChIKey is ZRVIIXTZJJMRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2)11-15(13-6-4-5-7-16(13)25-3)14-10-12(8-9-17(14)26-20)18(24)23-19(21)22/h4-11H,1-3H3,(H4,21,22,23,24).
What are the key properties of N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide?
N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.71, 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)-2,2-dimethylchromene-6-carboxamide is sourced from PubChem (CID 58406629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).