N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine

C26H27ClN4 — CID 11997008

IUPACN'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine
SMILESClc1ccc2c(NCCCNCCN(c3ccccc3)c3ccccc3)ccnc2c1
InChIInChI=1S/C26H27ClN4/c27-21-12-13-24-25(14-17-30-26(24)20-21)29-16-7-15-28-18-19-31(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-14,17,20,28H,7,15-16,18-19H2,(H,29,30)
InChIKeyGXQCQNPIOANXJM-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.12
Rot. Bonds10

About N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine

N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine (PubChem CID 11997008) has the molecular formula C26H27ClN4 and a molecular weight of 430.98 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine
PubChem CID11997008
Molecular FormulaC26H27ClN4
Molecular Weight430.98 g/mol
Exact Mass430.19
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine
SMILESClc1ccc2c(NCCCNCCN(c3ccccc3)c3ccccc3)ccnc2c1
InChIInChI=1S/C26H27ClN4/c27-21-12-13-24-25(14-17-30-26(24)20-21)29-16-7-15-28-18-19-31(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-14,17,20,28H,7,15-16,18-19H2,(H,29,30)
InChIKeyGXQCQNPIOANXJM-UHFFFAOYSA-N
XLogP6.12
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.12
H-Bond Donors ≤ 52
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-[2-(N-phenylanilino)ethyl]propane-1,3-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine (CID 11997008) is N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine is Clc1ccc2c(NCCCNCCN(c3ccccc3)c3ccccc3)ccnc2c1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine?
The InChIKey is GXQCQNPIOANXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4/c27-21-12-13-24-25(14-17-30-26(24)20-21)29-16-7-15-28-18-19-31(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-14,17,20,28H,7,15-16,18-19H2,(H,29,30).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine?
N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine has a molecular weight of 430.98 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-[2-(N-phenylanilino)ethyl]propane-1,3-diamine is sourced from PubChem (CID 11997008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).