4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine

C21H23N3O5 — CID 150246554

IUPAC4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine
SMILESCOc1cc2c(CCCc3ccc4c(c3)OCO4)nc(N)nc2c(OC)c1OC
InChIInChI=1S/C21H23N3O5/c1-25-17-10-13-14(23-21(22)24-18(13)20(27-3)19(17)26-2)6-4-5-12-7-8-15-16(9-12)29-11-28-15/h7-10H,4-6,11H2,1-3H3,(H2,22,23,24)
InChIKeyFYQCOHSNVNVXTN-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.14
Rot. Bonds7

About 4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine

4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine (PubChem CID 150246554) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine
PubChem CID150246554
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine
SMILESCOc1cc2c(CCCc3ccc4c(c3)OCO4)nc(N)nc2c(OC)c1OC
InChIInChI=1S/C21H23N3O5/c1-25-17-10-13-14(23-21(22)24-18(13)20(27-3)19(17)26-2)6-4-5-12-7-8-15-16(9-12)29-11-28-15/h7-10H,4-6,11H2,1-3H3,(H2,22,23,24)
InChIKeyFYQCOHSNVNVXTN-UHFFFAOYSA-N
XLogP3.14
TPSA97.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
CID 21184047
2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine
CID 21183886
3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 172914213
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one
CID 42806067
6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine
CID 123826343
5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 162986164
2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione
CID 53354868
1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine
CID 67523846
1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium
CID 7458309
4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine
CID 31537868
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine (CID 150246554) is 4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine is COc1cc2c(CCCc3ccc4c(c3)OCO4)nc(N)nc2c(OC)c1OC.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine?
The InChIKey is FYQCOHSNVNVXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-25-17-10-13-14(23-21(22)24-18(13)20(27-3)19(17)26-2)6-4-5-12-7-8-15-16(9-12)29-11-28-15/h7-10H,4-6,11H2,1-3H3,(H2,22,23,24).
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine?
4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine has a molecular weight of 397.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine is sourced from PubChem (CID 150246554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).