N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine

C24H24ClN3O — CID 11407085

IUPACN'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine
SMILESClc1ccc2c(NCCCN(Cc3ccccc3)Cc3ccoc3)ccnc2c1
InChIInChI=1S/C24H24ClN3O/c25-21-7-8-22-23(9-12-27-24(22)15-21)26-11-4-13-28(17-20-10-14-29-18-20)16-19-5-2-1-3-6-19/h1-3,5-10,12,14-15,18H,4,11,13,16-17H2,(H,26,27)
InChIKeyNTQCNFYOBRYIKX-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.99
Rot. Bonds9

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

N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine (PubChem CID 11407085) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine
PubChem CID11407085
Molecular FormulaC24H24ClN3O
Molecular Weight405.93 g/mol
Exact Mass405.16
IUPAC NameN'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine
SMILESClc1ccc2c(NCCCN(Cc3ccccc3)Cc3ccoc3)ccnc2c1
InChIInChI=1S/C24H24ClN3O/c25-21-7-8-22-23(9-12-27-24(22)15-21)26-11-4-13-28(17-20-10-14-29-18-20)16-19-5-2-1-3-6-19/h1-3,5-10,12,14-15,18H,4,11,13,16-17H2,(H,26,27)
InChIKeyNTQCNFYOBRYIKX-UHFFFAOYSA-N
XLogP5.99
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.99
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'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine (CID 11407085) is N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine is Clc1ccc2c(NCCCN(Cc3ccccc3)Cc3ccoc3)ccnc2c1.
What is the InChIKey of N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine?
The InChIKey is NTQCNFYOBRYIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O/c25-21-7-8-22-23(9-12-27-24(22)15-21)26-11-4-13-28(17-20-10-14-29-18-20)16-19-5-2-1-3-6-19/h1-3,5-10,12,14-15,18H,4,11,13,16-17H2,(H,26,27).
What are the key properties of N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine?
N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine has a molecular weight of 405.93 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(furan-3-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 11407085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).