N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine

C23H29N5O2 — CID 143396614

IUPACN'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNc1nc(CN(C)Cc2cccc3c2OCO3)nc2ccccc12
InChIInChI=1S/C23H29N5O2/c1-24-12-5-6-13-25-23-18-9-3-4-10-19(18)26-21(27-23)15-28(2)14-17-8-7-11-20-22(17)30-16-29-20/h3-4,7-11,24H,5-6,12-16H2,1-2H3,(H,25,26,27)
InChIKeyTWMHWWJRPBYTRV-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.40
Rot. Bonds10

About N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine

N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine (PubChem CID 143396614) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine
PubChem CID143396614
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNc1nc(CN(C)Cc2cccc3c2OCO3)nc2ccccc12
InChIInChI=1S/C23H29N5O2/c1-24-12-5-6-13-25-23-18-9-3-4-10-19(18)26-21(27-23)15-28(2)14-17-8-7-11-20-22(17)30-16-29-20/h3-4,7-11,24H,5-6,12-16H2,1-2H3,(H,25,26,27)
InChIKeyTWMHWWJRPBYTRV-UHFFFAOYSA-N
XLogP3.40
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine with MolForge

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Related Compounds

N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396543
N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396654
2-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58796990
N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
CID 143396502
2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 166362879
N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58797160
2,3-dihydro-1H-indene-2-carbaldehyde;N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
CID 143396564
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396865
3-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58797282
methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate
CID 26358926
2-(1,3-benzodioxol-5-yl)-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylacetamide
CID 58796992
N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58808972

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine (CID 143396614) is N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine is CNCCCCNc1nc(CN(C)Cc2cccc3c2OCO3)nc2ccccc12.
What is the InChIKey of N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine?
The InChIKey is TWMHWWJRPBYTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-24-12-5-6-13-25-23-18-9-3-4-10-19(18)26-21(27-23)15-28(2)14-17-8-7-11-20-22(17)30-16-29-20/h3-4,7-11,24H,5-6,12-16H2,1-2H3,(H,25,26,27).
What are the key properties of N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine?
N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine has a molecular weight of 407.52 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 143396614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).