2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine

C22H21Cl2N5 — CID 44572658

IUPAC2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine
SMILESNC1CCC(c2nc3c([nH]2)c(Nc2ccc(Cl)c(Cl)c2)nc2ccccc23)CC1
InChIInChI=1S/C22H21Cl2N5/c23-16-10-9-14(11-17(16)24)26-22-20-19(15-3-1-2-4-18(15)27-22)28-21(29-20)12-5-7-13(25)8-6-12/h1-4,9-13H,5-8,25H2,(H,26,27)(H,28,29)
InChIKeyOXYKRMADGKLPTN-UHFFFAOYSA-N
MW426.35 g/mol
LogP6.15
Rot. Bonds3

About 2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine

2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine (PubChem CID 44572658) has the molecular formula C22H21Cl2N5 and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine
PubChem CID44572658
Molecular FormulaC22H21Cl2N5
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC Name2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine
SMILESNC1CCC(c2nc3c([nH]2)c(Nc2ccc(Cl)c(Cl)c2)nc2ccccc23)CC1
InChIInChI=1S/C22H21Cl2N5/c23-16-10-9-14(11-17(16)24)26-22-20-19(15-3-1-2-4-18(15)27-22)28-21(29-20)12-5-7-13(25)8-6-12/h1-4,9-13H,5-8,25H2,(H,26,27)(H,28,29)
InChIKeyOXYKRMADGKLPTN-UHFFFAOYSA-N
XLogP6.15
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine (CID 44572658) is 2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine is NC1CCC(c2nc3c([nH]2)c(Nc2ccc(Cl)c(Cl)c2)nc2ccccc23)CC1.
What is the InChIKey of 2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine?
The InChIKey is OXYKRMADGKLPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5/c23-16-10-9-14(11-17(16)24)26-22-20-19(15-3-1-2-4-18(15)27-22)28-21(29-20)12-5-7-13(25)8-6-12/h1-4,9-13H,5-8,25H2,(H,26,27)(H,28,29).
What are the key properties of 2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine?
2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine has a molecular weight of 426.35 g/mol, XLogP of 6.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexyl)-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 44572658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).