4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline

C32H28N4O3 — CID 46087739

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline
SMILESc1ccc(Oc2ccc(-c3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C32H28N4O3/c1-2-6-25(7-3-1)39-26-13-11-24(12-14-26)31-33-28-9-5-4-8-27(28)32(34-31)36-18-16-35(17-19-36)21-23-10-15-29-30(20-23)38-22-37-29/h1-15,20H,16-19,21-22H2
InChIKeyXSZWCFLMHZYJLH-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.14
Rot. Bonds6

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline (PubChem CID 46087739) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline
PubChem CID46087739
Molecular FormulaC32H28N4O3
Molecular Weight516.60 g/mol
Exact Mass516.22
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline
SMILESc1ccc(Oc2ccc(-c3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C32H28N4O3/c1-2-6-25(7-3-1)39-26-13-11-24(12-14-26)31-33-28-9-5-4-8-27(28)32(34-31)36-18-16-35(17-19-36)21-23-10-15-29-30(20-23)38-22-37-29/h1-15,20H,16-19,21-22H2
InChIKeyXSZWCFLMHZYJLH-UHFFFAOYSA-N
XLogP6.14
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine
CID 91965221
4-(4-benzylpiperazin-1-yl)-2-phenylquinazoline
CID 1191881
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one
CID 122175178
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 91965374
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 21001906
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19153652
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenoxy)pyrimidin-5-amine
CID 19152633
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
CID 8023046
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)quinazoline
CID 4523891
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175
2-(4-methoxyphenyl)-4-pyrrolidin-1-ylquinazoline
CID 731359

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline (CID 46087739) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline is c1ccc(Oc2ccc(-c3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4ccccc4n3)cc2)cc1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline?
The InChIKey is XSZWCFLMHZYJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-2-6-25(7-3-1)39-26-13-11-24(12-14-26)31-33-28-9-5-4-8-27(28)32(34-31)36-18-16-35(17-19-36)21-23-10-15-29-30(20-23)38-22-37-29/h1-15,20H,16-19,21-22H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline has a molecular weight of 516.60 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline is sourced from PubChem (CID 46087739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).