N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide

C32H42ClN5 — CID 118735292

IUPACN-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide
SMILESClc1ccc2c(N(CCCN3CCCCC3)/C(=N/CCCN3CCCCC3)c3ccccc3)ccnc2c1
InChIInChI=1S/C32H42ClN5/c33-28-14-15-29-30(26-28)34-18-16-31(29)38(25-11-24-37-21-8-3-9-22-37)32(27-12-4-1-5-13-27)35-17-10-23-36-19-6-2-7-20-36/h1,4-5,12-16,18,26H,2-3,6-11,17,19-25H2/b35-32+
InChIKeyOSIUGAGIICLMOK-LVYIWIAJSA-N
MW532.18 g/mol
LogP6.89
Rot. Bonds10

About N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide

N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide (PubChem CID 118735292) has the molecular formula C32H42ClN5 and a molecular weight of 532.18 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide
PubChem CID118735292
Molecular FormulaC32H42ClN5
Molecular Weight532.18 g/mol
Exact Mass531.31
IUPAC NameN-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide
SMILESClc1ccc2c(N(CCCN3CCCCC3)/C(=N/CCCN3CCCCC3)c3ccccc3)ccnc2c1
InChIInChI=1S/C32H42ClN5/c33-28-14-15-29-30(26-28)34-18-16-31(29)38(25-11-24-37-21-8-3-9-22-37)32(27-12-4-1-5-13-27)35-17-10-23-36-19-6-2-7-20-36/h1,4-5,12-16,18,26H,2-3,6-11,17,19-25H2/b35-32+
InChIKeyOSIUGAGIICLMOK-LVYIWIAJSA-N
XLogP6.89
TPSA34.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.18
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide (CID 118735292) is N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide is Clc1ccc2c(N(CCCN3CCCCC3)/C(=N/CCCN3CCCCC3)c3ccccc3)ccnc2c1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide?
The InChIKey is OSIUGAGIICLMOK-LVYIWIAJSA-N. The full InChI is InChI=1S/C32H42ClN5/c33-28-14-15-29-30(26-28)34-18-16-31(29)38(25-11-24-37-21-8-3-9-22-37)32(27-12-4-1-5-13-27)35-17-10-23-36-19-6-2-7-20-36/h1,4-5,12-16,18,26H,2-3,6-11,17,19-25H2/b35-32+.
What are the key properties of N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide?
N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide has a molecular weight of 532.18 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N,N'-bis(3-piperidin-1-ylpropyl)benzenecarboximidamide is sourced from PubChem (CID 118735292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).