2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine

C28H29N5O3 — CID 91963314

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1ccccc1CNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C28H29N5O3/c1-34-24-9-5-2-6-21(24)17-29-27-22-7-3-4-8-23(22)30-28(31-27)33-14-12-32(13-15-33)18-20-10-11-25-26(16-20)36-19-35-25/h2-11,16H,12-15,17-19H2,1H3,(H,29,30,31)
InChIKeyBYSONGAFPCHMOH-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.30
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine (PubChem CID 91963314) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
PubChem CID91963314
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1ccccc1CNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C28H29N5O3/c1-34-24-9-5-2-6-21(24)17-29-27-22-7-3-4-8-23(22)30-28(31-27)33-14-12-32(13-15-33)18-20-10-11-25-26(16-20)36-19-35-25/h2-11,16H,12-15,17-19H2,1H3,(H,29,30,31)
InChIKeyBYSONGAFPCHMOH-UHFFFAOYSA-N
XLogP4.30
TPSA71.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine with MolForge

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Related Compounds

2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963312
N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58808972
N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004066
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
N-benzyl-2-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 2976210
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazolin-4-amine
CID 68516298
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19153651
N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 167810756
2-pyrrolidin-1-yl-N-[(2,4,6-trimethoxyphenyl)methyl]quinazolin-4-amine
CID 142682247
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 117090641
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 21002962
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
CID 2082718

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine (CID 91963314) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine is COc1ccccc1CNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
The InChIKey is BYSONGAFPCHMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-34-24-9-5-2-6-21(24)17-29-27-22-7-3-4-8-23(22)30-28(31-27)33-14-12-32(13-15-33)18-20-10-11-25-26(16-20)36-19-35-25/h2-11,16H,12-15,17-19H2,1H3,(H,29,30,31).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine has a molecular weight of 483.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 91963314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).