N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine

C25H33N5 — CID 10971463

IUPACN',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12
InChIInChI=1S/C25H33N5/c1-28(2)14-6-13-26-25-19-24(27-23-8-5-4-7-22(23)25)20-9-11-21(12-10-20)30-17-15-29(3)16-18-30/h4-5,7-12,19H,6,13-18H2,1-3H3,(H,26,27)
InChIKeyHRFNVPNPOIDHEJ-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.02
Rot. Bonds7

About N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine

N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine (PubChem CID 10971463) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine
PubChem CID10971463
Molecular FormulaC25H33N5
Molecular Weight403.57 g/mol
Exact Mass403.27
IUPAC NameN',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12
InChIInChI=1S/C25H33N5/c1-28(2)14-6-13-26-25-19-24(27-23-8-5-4-7-22(23)25)20-9-11-21(12-10-20)30-17-15-29(3)16-18-30/h4-5,7-12,19H,6,13-18H2,1-3H3,(H,26,27)
InChIKeyHRFNVPNPOIDHEJ-UHFFFAOYSA-N
XLogP4.02
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine (CID 10971463) is N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine is CN(C)CCCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12.
What is the InChIKey of N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine?
The InChIKey is HRFNVPNPOIDHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5/c1-28(2)14-6-13-26-25-19-24(27-23-8-5-4-7-22(23)25)20-9-11-21(12-10-20)30-17-15-29(3)16-18-30/h4-5,7-12,19H,6,13-18H2,1-3H3,(H,26,27).
What are the key properties of N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine has a molecular weight of 403.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 10971463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).