N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine

C21H26ClN3S — CID 11846961

IUPACN-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine
SMILESCCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cccs1
InChIInChI=1S/C21H26ClN3S/c1-2-12-25(16-18-6-5-14-26-18)13-4-3-10-23-20-9-11-24-21-15-17(22)7-8-19(20)21/h5-9,11,14-15H,2-4,10,12-13,16H2,1H3,(H,23,24)
InChIKeyXDPWQSNUHWAVCJ-UHFFFAOYSA-N
MW387.98 g/mol
LogP6.05
Rot. Bonds10

About N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine

N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine (PubChem CID 11846961) has the molecular formula C21H26ClN3S and a molecular weight of 387.98 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine
PubChem CID11846961
Molecular FormulaC21H26ClN3S
Molecular Weight387.98 g/mol
Exact Mass387.15
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine
SMILESCCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cccs1
InChIInChI=1S/C21H26ClN3S/c1-2-12-25(16-18-6-5-14-26-18)13-4-3-10-23-20-9-11-24-21-15-17(22)7-8-19(20)21/h5-9,11,14-15H,2-4,10,12-13,16H2,1H3,(H,23,24)
InChIKeyXDPWQSNUHWAVCJ-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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Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine (CID 11846961) is N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine is CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cccs1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine?
The InChIKey is XDPWQSNUHWAVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3S/c1-2-12-25(16-18-6-5-14-26-18)13-4-3-10-23-20-9-11-24-21-15-17(22)7-8-19(20)21/h5-9,11,14-15H,2-4,10,12-13,16H2,1H3,(H,23,24).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine?
N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-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-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 11846961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).