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

C20H24ClN3S — CID 11749138

IUPACN-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccsc1
InChIInChI=1S/C20H24ClN3S/c1-2-10-24(14-16-7-12-25-15-16)11-3-8-22-19-6-9-23-20-13-17(21)4-5-18(19)20/h4-7,9,12-13,15H,2-3,8,10-11,14H2,1H3,(H,22,23)
InChIKeyBODGMWGFDCGVTP-UHFFFAOYSA-N
MW373.95 g/mol
LogP5.66
Rot. Bonds9

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

N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine (PubChem CID 11749138) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
PubChem CID11749138
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccsc1
InChIInChI=1S/C20H24ClN3S/c1-2-10-24(14-16-7-12-25-15-16)11-3-8-22-19-6-9-23-20-13-17(21)4-5-18(19)20/h4-7,9,12-13,15H,2-3,8,10-11,14H2,1H3,(H,22,23)
InChIKeyBODGMWGFDCGVTP-UHFFFAOYSA-N
XLogP5.66
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.95
LogP ≤ 55.66
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-3-ylmethyl)propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine (CID 11749138) is N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine is CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccsc1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine?
The InChIKey is BODGMWGFDCGVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-2-10-24(14-16-7-12-25-15-16)11-3-8-22-19-6-9-23-20-13-17(21)4-5-18(19)20/h4-7,9,12-13,15H,2-3,8,10-11,14H2,1H3,(H,22,23).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine has a molecular weight of 373.95 g/mol, XLogP of 5.66, 9 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-3-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 11749138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).