N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

C23H36ClN5 — CID 11112538

IUPACN-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESCCCCNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C23H36ClN5/c1-2-3-9-25-10-4-13-28-15-17-29(18-16-28)14-5-11-26-22-8-12-27-23-19-20(24)6-7-21(22)23/h6-8,12,19,25H,2-5,9-11,13-18H2,1H3,(H,26,27)
InChIKeyYECPQDIJDOJYFH-UHFFFAOYSA-N
MW418.03 g/mol
LogP4.09
Rot. Bonds12

About N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 11112538) has the molecular formula C23H36ClN5 and a molecular weight of 418.03 g/mol. Its IUPAC name is N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
PubChem CID11112538
Molecular FormulaC23H36ClN5
Molecular Weight418.03 g/mol
Exact Mass417.27
IUPAC NameN-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESCCCCNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C23H36ClN5/c1-2-3-9-25-10-4-13-28-15-17-29(18-16-28)14-5-11-26-22-8-12-27-23-19-20(24)6-7-21(22)23/h6-8,12,19,25H,2-5,9-11,13-18H2,1H3,(H,26,27)
InChIKeyYECPQDIJDOJYFH-UHFFFAOYSA-N
XLogP4.09
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.03
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-N-[3-[4-[3-(heptylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
CID 11048809
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N-[3-(azepan-1-yl)propyl]-7-chloroquinolin-4-amine
CID 132819923
7-chloro-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10913722
7-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 46241896
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine
CID 11824896
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine
CID 46929448
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine;1,8-dibromooctane
CID 23016541
2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol
CID 14522863
N-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-7-chloroquinolin-4-amine
CID 11997893
7-chloro-N-[3-(3,3-dimethyl-1,2,5-trioxa-9-azaspiro[5.5]undecan-9-yl)propyl]quinolin-4-amine
CID 88938776
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 11112538) is N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is CCCCNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The InChIKey is YECPQDIJDOJYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN5/c1-2-3-9-25-10-4-13-28-15-17-29(18-16-28)14-5-11-26-22-8-12-27-23-19-20(24)6-7-21(22)23/h6-8,12,19,25H,2-5,9-11,13-18H2,1H3,(H,26,27).
What are the key properties of N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 418.03 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 11112538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).