N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C26H34N6O2 — CID 58808972

IUPACN-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C26H34N6O2/c1-30(2)11-5-10-27-26-21-6-3-4-7-22(21)28-25(29-26)18-32-14-12-31(13-15-32)17-20-8-9-23-24(16-20)34-19-33-23/h3-4,6-9,16H,5,10-15,17-19H2,1-2H3,(H,27,28,29)
InChIKeyBCJFZGVRAKGJPQ-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.04
Rot. Bonds9

About N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 58808972) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID58808972
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC NameN-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C26H34N6O2/c1-30(2)11-5-10-27-26-21-6-3-4-7-22(21)28-25(29-26)18-32-14-12-31(13-15-32)17-20-8-9-23-24(16-20)34-19-33-23/h3-4,6-9,16H,5,10-15,17-19H2,1-2H3,(H,27,28,29)
InChIKeyBCJFZGVRAKGJPQ-UHFFFAOYSA-N
XLogP3.04
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone
CID 58808887
3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 58809483
2-(1,3-benzodioxol-5-yl)-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylacetamide
CID 58796992
CID 89386434
CID 89386434
N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004066
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58809510
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 15985034
[2-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]-2,3-dihydrofuran-5-yl]methanol
CID 71221712
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887623
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 58808885
N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809146

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 58808972) is N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccccc12.
What is the InChIKey of N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is BCJFZGVRAKGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-30(2)11-5-10-27-26-21-6-3-4-7-22(21)28-25(29-26)18-32-14-12-31(13-15-32)17-20-8-9-23-24(16-20)34-19-33-23/h3-4,6-9,16H,5,10-15,17-19H2,1-2H3,(H,27,28,29).
What are the key properties of N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 462.60 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 58808972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).