5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine

C22H23ClN6O — CID 122185659

IUPAC5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4nc(NCCN5CCOCC5)[nH]c4c3)ccnc2c1
InChIInChI=1S/C22H23ClN6O/c23-15-1-3-17-18(5-6-24-20(17)13-15)26-16-2-4-19-21(14-16)28-22(27-19)25-7-8-29-9-11-30-12-10-29/h1-6,13-14H,7-12H2,(H,24,26)(H2,25,27,28)
InChIKeyBZORKVIGCSLKRR-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.25
Rot. Bonds6

About 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine

5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine (PubChem CID 122185659) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine.

Molecular Properties

Compound Name5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine
PubChem CID122185659
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine
SMILESClc1ccc2c(Nc3ccc4nc(NCCN5CCOCC5)[nH]c4c3)ccnc2c1
InChIInChI=1S/C22H23ClN6O/c23-15-1-3-17-18(5-6-24-20(17)13-15)26-16-2-4-19-21(14-16)28-22(27-19)25-7-8-29-9-11-30-12-10-29/h1-6,13-14H,7-12H2,(H,24,26)(H2,25,27,28)
InChIKeyBZORKVIGCSLKRR-UHFFFAOYSA-N
XLogP4.25
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine?
The IUPAC name of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine (CID 122185659) is 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine.
What is the SMILES notation for 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine?
The canonical SMILES for 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine is Clc1ccc2c(Nc3ccc4nc(NCCN5CCOCC5)[nH]c4c3)ccnc2c1.
What is the InChIKey of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine?
The InChIKey is BZORKVIGCSLKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c23-15-1-3-17-18(5-6-24-20(17)13-15)26-16-2-4-19-21(14-16)28-22(27-19)25-7-8-29-9-11-30-12-10-29/h1-6,13-14H,7-12H2,(H,24,26)(H2,25,27,28).
What are the key properties of 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine?
5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine has a molecular weight of 422.92 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(7-chloroquinolin-4-yl)-2-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-2,5-diamine is sourced from PubChem (CID 122185659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).