N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

C22H36N6 — CID 58808982

IUPACN',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCC(C)CC1CNCCN1Cc1nc(NCCCN(C)C)c2ccccc2n1
InChIInChI=1S/C22H36N6/c1-17(2)14-18-15-23-11-13-28(18)16-21-25-20-9-6-5-8-19(20)22(26-21)24-10-7-12-27(3)4/h5-6,8-9,17-18,23H,7,10-16H2,1-4H3,(H,24,25,26)
InChIKeyULGQVJLWUHCPEO-UHFFFAOYSA-N
MW384.57 g/mol
LogP2.81
Rot. Bonds9

About N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 58808982) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID58808982
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC NameN',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCC(C)CC1CNCCN1Cc1nc(NCCCN(C)C)c2ccccc2n1
InChIInChI=1S/C22H36N6/c1-17(2)14-18-15-23-11-13-28(18)16-21-25-20-9-6-5-8-19(20)22(26-21)24-10-7-12-27(3)4/h5-6,8-9,17-18,23H,7,10-16H2,1-4H3,(H,24,25,26)
InChIKeyULGQVJLWUHCPEO-UHFFFAOYSA-N
XLogP2.81
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
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',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 58808982) is N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is CC(C)CC1CNCCN1Cc1nc(NCCCN(C)C)c2ccccc2n1.
What is the InChIKey of N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is ULGQVJLWUHCPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6/c1-17(2)14-18-15-23-11-13-28(18)16-21-25-20-9-6-5-8-19(20)22(26-21)24-10-7-12-27(3)4/h5-6,8-9,17-18,23H,7,10-16H2,1-4H3,(H,24,25,26).
What are the key properties of N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 384.57 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-[[2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 58808982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).