N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine

C21H26ClN3S — CID 45272782

IUPACN'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
SMILESCCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccsc1
InChIInChI=1S/C21H26ClN3S/c1-2-3-11-25(15-17-8-13-26-16-17)12-4-9-23-20-7-10-24-21-14-18(22)5-6-19(20)21/h5-8,10,13-14,16H,2-4,9,11-12,15H2,1H3,(H,23,24)
InChIKeyLNIPWYBDEYQCNJ-UHFFFAOYSA-N
MW387.98 g/mol
LogP6.05
Rot. Bonds10

About N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine

N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine (PubChem CID 45272782) has the molecular formula C21H26ClN3S and a molecular weight of 387.98 g/mol. Its IUPAC name is N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
PubChem CID45272782
Molecular FormulaC21H26ClN3S
Molecular Weight387.98 g/mol
Exact Mass387.15
IUPAC NameN'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
SMILESCCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccsc1
InChIInChI=1S/C21H26ClN3S/c1-2-3-11-25(15-17-8-13-26-16-17)12-4-9-23-20-7-10-24-21-14-18(22)5-6-19(20)21/h5-8,10,13-14,16H,2-4,9,11-12,15H2,1H3,(H,23,24)
InChIKeyLNIPWYBDEYQCNJ-UHFFFAOYSA-N
XLogP6.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.98
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Chloroquine
CID 2719
(+-)-Desethylchloroquine
CID 95478
Sontoquine
CID 66553
(-)-Chloroquine
CID 444810
Bisdesethylchloroquine
CID 122672
(+)-Chloroquine
CID 639540
Ro 41-3118
CID 408190
N-(7-Chloroquinolin-4-yl)propane-1,3-diamine
CID 245076
N-(7-chloro-3-methyl-4-quinolyl)-N',N'-diethyl-ethane-1,2-diamine
CID 3796389
Ferroquine
CID 140118553
Quinoline, 7-chloro-4-((4-(diethylamino)cyclohexyl)amino)-
CID 208605
7-chloro-N-(5-(pyrrolidin-1-yl)pentan-2-yl)quinolin-4-amine
CID 220624

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine (CID 45272782) is N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine is CCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccsc1.
What is the InChIKey of N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine?
The InChIKey is LNIPWYBDEYQCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3S/c1-2-3-11-25(15-17-8-13-26-16-17)12-4-9-23-20-7-10-24-21-14-18(22)5-6-19(20)21/h5-8,10,13-14,16H,2-4,9,11-12,15H2,1H3,(H,23,24).
What are the key properties of N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine?
N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine has a molecular weight of 387.98 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-(7-chloroquinolin-4-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 45272782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).