2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine

C24H31N5O — CID 24805875

IUPAC2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine
SMILESCOc1ccccc1N1CCN(CCCCNc2ccc3cc(N)ccc3n2)CC1
InChIInChI=1S/C24H31N5O/c1-30-23-7-3-2-6-22(23)29-16-14-28(15-17-29)13-5-4-12-26-24-11-8-19-18-20(25)9-10-21(19)27-24/h2-3,6-11,18H,4-5,12-17,25H2,1H3,(H,26,27)
InChIKeyMTXXOEHYWJHPTL-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.84
Rot. Bonds8

About 2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine

2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine (PubChem CID 24805875) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine
PubChem CID24805875
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine
SMILESCOc1ccccc1N1CCN(CCCCNc2ccc3cc(N)ccc3n2)CC1
InChIInChI=1S/C24H31N5O/c1-30-23-7-3-2-6-22(23)29-16-14-28(15-17-29)13-5-4-12-26-24-11-8-19-18-20(25)9-10-21(19)27-24/h2-3,6-11,18H,4-5,12-17,25H2,1H3,(H,26,27)
InChIKeyMTXXOEHYWJHPTL-UHFFFAOYSA-N
XLogP3.84
TPSA66.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine?
The IUPAC name of 2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine (CID 24805875) is 2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine.
What is the SMILES notation for 2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine?
The canonical SMILES for 2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine is COc1ccccc1N1CCN(CCCCNc2ccc3cc(N)ccc3n2)CC1.
What is the InChIKey of 2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine?
The InChIKey is MTXXOEHYWJHPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-30-23-7-3-2-6-22(23)29-16-14-28(15-17-29)13-5-4-12-26-24-11-8-19-18-20(25)9-10-21(19)27-24/h2-3,6-11,18H,4-5,12-17,25H2,1H3,(H,26,27).
What are the key properties of 2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine?
2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine has a molecular weight of 405.55 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2,6-diamine is sourced from PubChem (CID 24805875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).