7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride

C24H22ClN3O2 — CID 122177615

IUPAC7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2oc1=O
InChIInChI=1S/C24H21N3O2.ClH/c25-23(26)21-13-19-11-12-20(14-22(19)29-24(21)28)27(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;/h1-14H,15-16H2,(H3,25,26);1H
InChIKeyHGOZXKUUOJYQHD-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.71
Rot. Bonds6

About 7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride

7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride (PubChem CID 122177615) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride.

Molecular Properties

Compound Name7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride
PubChem CID122177615
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2oc1=O
InChIInChI=1S/C24H21N3O2.ClH/c25-23(26)21-13-19-11-12-20(14-22(19)29-24(21)28)27(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;/h1-14H,15-16H2,(H3,25,26);1H
InChIKeyHGOZXKUUOJYQHD-UHFFFAOYSA-N
XLogP4.71
TPSA83.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.71
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-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride?
The IUPAC name of 7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride (CID 122177615) is 7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride.
What is the SMILES notation for 7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride?
The canonical SMILES for 7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2oc1=O.
What is the InChIKey of 7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride?
The InChIKey is HGOZXKUUOJYQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2.ClH/c25-23(26)21-13-19-11-12-20(14-22(19)29-24(21)28)27(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;/h1-14H,15-16H2,(H3,25,26);1H.
What are the key properties of 7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride?
7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride is sourced from PubChem (CID 122177615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).