7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide

C18H17N3O2 — CID 122177614

IUPAC7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2ccc(N(C)Cc3ccccc3)cc2oc1=O
InChIInChI=1S/C18H17N3O2/c1-21(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(19)20)18(22)23-16(13)10-14/h2-10H,11H2,1H3,(H3,19,20)
InChIKeyUPJRRJRADVHORR-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.71
Rot. Bonds4

About 7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide

7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide (PubChem CID 122177614) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide
PubChem CID122177614
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide
SMILES[H]/N=C(\N)c1cc2ccc(N(C)Cc3ccccc3)cc2oc1=O
InChIInChI=1S/C18H17N3O2/c1-21(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(19)20)18(22)23-16(13)10-14/h2-10H,11H2,1H3,(H3,19,20)
InChIKeyUPJRRJRADVHORR-UHFFFAOYSA-N
XLogP2.71
TPSA83.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide?
The IUPAC name of 7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide (CID 122177614) is 7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide.
What is the SMILES notation for 7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide?
The canonical SMILES for 7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide is [H]/N=C(\N)c1cc2ccc(N(C)Cc3ccccc3)cc2oc1=O.
What is the InChIKey of 7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide?
The InChIKey is UPJRRJRADVHORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-21(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(19)20)18(22)23-16(13)10-14/h2-10H,11H2,1H3,(H3,19,20).
What are the key properties of 7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide?
7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide has a molecular weight of 307.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide is sourced from PubChem (CID 122177614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).