N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride

C20H18ClN3O3 — CID 18918792

IUPACN-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
SMILESCOc1ccc2c(c1)CCc1cnc(Nc3ccc4c(c3)OCO4)nc1-2.Cl
InChIInChI=1S/C20H17N3O3.ClH/c1-24-15-5-6-16-12(8-15)2-3-13-10-21-20(23-19(13)16)22-14-4-7-17-18(9-14)26-11-25-17;/h4-10H,2-3,11H2,1H3,(H,21,22,23);1H
InChIKeyYZWFKDIQWILBJN-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.14
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride

N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (PubChem CID 18918792) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
PubChem CID18918792
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
SMILESCOc1ccc2c(c1)CCc1cnc(Nc3ccc4c(c3)OCO4)nc1-2.Cl
InChIInChI=1S/C20H17N3O3.ClH/c1-24-15-5-6-16-12(8-15)2-3-13-10-21-20(23-19(13)16)22-14-4-7-17-18(9-14)26-11-25-17;/h4-10H,2-3,11H2,1H3,(H,21,22,23);1H
InChIKeyYZWFKDIQWILBJN-UHFFFAOYSA-N
XLogP4.14
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride (CID 18918792) is N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is COc1ccc2c(c1)CCc1cnc(Nc3ccc4c(c3)OCO4)nc1-2.Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
The InChIKey is YZWFKDIQWILBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3.ClH/c1-24-15-5-6-16-12(8-15)2-3-13-10-21-20(23-19(13)16)22-14-4-7-17-18(9-14)26-11-25-17;/h4-10H,2-3,11H2,1H3,(H,21,22,23);1H.
What are the key properties of N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride?
N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride has a molecular weight of 383.84 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride is sourced from PubChem (CID 18918792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).