[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride

C21H25Cl3N4O — CID 166485387

IUPAC[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride
SMILESCOc1c(CN)cccc1-c1ccc2nc(N3CCNCC3)c(Cl)cc2c1.Cl.Cl
InChIInChI=1S/C21H23ClN4O.2ClH/c1-27-20-15(13-23)3-2-4-17(20)14-5-6-19-16(11-14)12-18(22)21(25-19)26-9-7-24-8-10-26;;/h2-6,11-12,24H,7-10,13,23H2,1H3;2*1H
InChIKeyCMHDTVNKRLKSJE-UHFFFAOYSA-N
MW455.82 g/mol
LogP4.28
Rot. Bonds4

About [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride

[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride (PubChem CID 166485387) has the molecular formula C21H25Cl3N4O and a molecular weight of 455.82 g/mol. Its IUPAC name is [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride
PubChem CID166485387
Molecular FormulaC21H25Cl3N4O
Molecular Weight455.82 g/mol
Exact Mass454.11
IUPAC Name[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride
SMILESCOc1c(CN)cccc1-c1ccc2nc(N3CCNCC3)c(Cl)cc2c1.Cl.Cl
InChIInChI=1S/C21H23ClN4O.2ClH/c1-27-20-15(13-23)3-2-4-17(20)14-5-6-19-16(11-14)12-18(22)21(25-19)26-9-7-24-8-10-26;;/h2-6,11-12,24H,7-10,13,23H2,1H3;2*1H
InChIKeyCMHDTVNKRLKSJE-UHFFFAOYSA-N
XLogP4.28
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride
CID 166485443
[2-(3-chloro-2-piperazin-1-ylquinolin-6-yl)phenyl]methanamine
CID 166485251
[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine
CID 166485454
3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride
CID 166485514
[5-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 166485547
N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine
CID 166485360
[1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride
CID 171851681
2-[4-(3-chloro-2-piperazin-1-ylquinolin-6-yl)triazol-1-yl]-N,N-dimethylethanamine
CID 166485324
3-chloro-2-piperazin-1-yl-6-piperidin-1-ylquinoline
CID 166485216
3-chloro-2-piperazin-1-yl-N-piperidin-4-ylquinolin-6-amine;dihydrochloride
CID 166485276
(3R)-1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-amine;dihydrochloride
CID 166485583
3-chloro-2-piperazin-1-yl-N-[(3S)-piperidin-3-yl]quinolin-6-amine
CID 166485264

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride?
The IUPAC name of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride (CID 166485387) is [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride.
What is the SMILES notation for [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride?
The canonical SMILES for [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride is COc1c(CN)cccc1-c1ccc2nc(N3CCNCC3)c(Cl)cc2c1.Cl.Cl.
What is the InChIKey of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride?
The InChIKey is CMHDTVNKRLKSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O.2ClH/c1-27-20-15(13-23)3-2-4-17(20)14-5-6-19-16(11-14)12-18(22)21(25-19)26-9-7-24-8-10-26;;/h2-6,11-12,24H,7-10,13,23H2,1H3;2*1H.
What are the key properties of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride?
[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride has a molecular weight of 455.82 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride is sourced from PubChem (CID 166485387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).