N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine

C17H24ClN5 — CID 166485360

IUPACN'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine
SMILESNCCCCNc1ccc2nc(N3CCNCC3)c(Cl)cc2c1
InChIInChI=1S/C17H24ClN5/c18-15-12-13-11-14(21-6-2-1-5-19)3-4-16(13)22-17(15)23-9-7-20-8-10-23/h3-4,11-12,20-21H,1-2,5-10,19H2
InChIKeyTWPUIXCMKZFPKO-UHFFFAOYSA-N
MW333.87 g/mol
LogP2.45
Rot. Bonds6

About N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine

N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine (PubChem CID 166485360) has the molecular formula C17H24ClN5 and a molecular weight of 333.87 g/mol. Its IUPAC name is N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine
PubChem CID166485360
Molecular FormulaC17H24ClN5
Molecular Weight333.87 g/mol
Exact Mass333.17
IUPAC NameN'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine
SMILESNCCCCNc1ccc2nc(N3CCNCC3)c(Cl)cc2c1
InChIInChI=1S/C17H24ClN5/c18-15-12-13-11-14(21-6-2-1-5-19)3-4-16(13)22-17(15)23-9-7-20-8-10-23/h3-4,11-12,20-21H,1-2,5-10,19H2
InChIKeyTWPUIXCMKZFPKO-UHFFFAOYSA-N
XLogP2.45
TPSA66.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-piperazin-1-yl-N-piperidin-4-ylquinolin-6-amine;dihydrochloride
CID 166485276
3-chloro-2-piperazin-1-yl-N-[(3S)-piperidin-3-yl]quinolin-6-amine
CID 166485264
[2-(3-chloro-2-piperazin-1-ylquinolin-6-yl)phenyl]methanamine
CID 166485251
3-chloro-2-piperazin-1-yl-6-piperidin-1-ylquinoline
CID 166485216
[1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride
CID 171851681
[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine
CID 166485454
[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride
CID 166485443
(3R)-1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-amine;dihydrochloride
CID 166485583
N'-(3-chloro-4-methylphenyl)butane-1,4-diamine
CID 94256638
[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride
CID 166485387
2-[4-(3-chloro-2-piperazin-1-ylquinolin-6-yl)triazol-1-yl]-N,N-dimethylethanamine
CID 166485324
N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine
CID 171470095

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine?
The IUPAC name of N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine (CID 166485360) is N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine?
The canonical SMILES for N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine is NCCCCNc1ccc2nc(N3CCNCC3)c(Cl)cc2c1.
What is the InChIKey of N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine?
The InChIKey is TWPUIXCMKZFPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5/c18-15-12-13-11-14(21-6-2-1-5-19)3-4-16(13)22-17(15)23-9-7-20-8-10-23/h3-4,11-12,20-21H,1-2,5-10,19H2.
What are the key properties of N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine?
N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine has a molecular weight of 333.87 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine is sourced from PubChem (CID 166485360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).