2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine

C22H17N3O2 — CID 3233680

IUPAC2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine
SMILESc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1
InChIInChI=1S/C22H17N3O2/c1-2-6-15(7-3-1)13-23-22-17-8-4-5-9-18(17)24-21(25-22)16-10-11-19-20(12-16)27-14-26-19/h1-12H,13-14H2,(H,23,24,25)
InChIKeySXWJWMGODFUYOM-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.64
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine

2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine (PubChem CID 3233680) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine
PubChem CID3233680
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine
SMILESc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1
InChIInChI=1S/C22H17N3O2/c1-2-6-15(7-3-1)13-23-22-17-8-4-5-9-18(17)24-21(25-22)16-10-11-19-20(12-16)27-14-26-19/h1-12H,13-14H2,(H,23,24,25)
InChIKeySXWJWMGODFUYOM-UHFFFAOYSA-N
XLogP4.64
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

E-4021
CID 23665864
6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
6,7-dimethoxy-N-phenylquinazolin-4-amine
CID 3798
N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 5328015
CP-31398
CID 9950868
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 25150857
2-Cyclohexyl-6-methoxy-N-(1-(1-methylethyl)-4-piperidinyl)-7-(3-(1-pyrrolidinyl)propoxy)-4-quinazolinamine
CID 46224516
N2-hexyl-6,7-dimethoxy-N4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
CID 137348638
1-Piperazinecarbothioamide, 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-phenyl-
CID 3061449
Src Kinase Inhibitor I
CID 1474853
N-benzyl-6,7-dimethoxyquinazolin-4-amine
CID 1474877

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine (CID 3233680) is 2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine is c1ccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine?
The InChIKey is SXWJWMGODFUYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-2-6-15(7-3-1)13-23-22-17-8-4-5-9-18(17)24-21(25-22)16-10-11-19-20(12-16)27-14-26-19/h1-12H,13-14H2,(H,23,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine?
2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine has a molecular weight of 355.40 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-benzylquinazolin-4-amine is sourced from PubChem (CID 3233680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).