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

C32H40N6 — CID 58809144

IUPACN-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(CC(c3ccccc3)c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C32H40N6/c1-36(2)19-11-18-33-32-28-16-9-10-17-30(28)34-31(35-32)25-38-22-20-37(21-23-38)24-29(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-10,12-17,29H,11,18-25H2,1-2H3,(H,33,34,35)
InChIKeyCMASXFYNLLBCLE-UHFFFAOYSA-N
MW508.71 g/mol
LogP4.94
Rot. Bonds11

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

N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 58809144) has the molecular formula C32H40N6 and a molecular weight of 508.71 g/mol. Its IUPAC name is N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID58809144
Molecular FormulaC32H40N6
Molecular Weight508.71 g/mol
Exact Mass508.33
IUPAC NameN-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(CC(c3ccccc3)c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C32H40N6/c1-36(2)19-11-18-33-32-28-16-9-10-17-30(28)34-31(35-32)25-38-22-20-37(21-23-38)24-29(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-10,12-17,29H,11,18-25H2,1-2H3,(H,33,34,35)
InChIKeyCMASXFYNLLBCLE-UHFFFAOYSA-N
XLogP4.94
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 58809144) is N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(CN2CCN(CC(c3ccccc3)c3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is CMASXFYNLLBCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6/c1-36(2)19-11-18-33-32-28-16-9-10-17-30(28)34-31(35-32)25-38-22-20-37(21-23-38)24-29(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-10,12-17,29H,11,18-25H2,1-2H3,(H,33,34,35).
What are the key properties of N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 508.71 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 58809144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).