1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide

C24H23Cl2N7O — CID 142311504

IUPAC1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide
SMILES[H]/N=C/N=C(\N)c1cc(N2CCOCC2)cc2c1nc(CC)n2-c1c(Cl)cnc2c(Cl)cccc12
InChIInChI=1S/C24H23Cl2N7O/c1-2-20-31-22-16(24(28)30-13-27)10-14(32-6-8-34-9-7-32)11-19(22)33(20)23-15-4-3-5-17(25)21(15)29-12-18(23)26/h3-5,10-13H,2,6-9H2,1H3,(H3,27,28,30)
InChIKeyJUAIILGSKKGDHJ-UHFFFAOYSA-N
MW496.40 g/mol
LogP4.59
Rot. Bonds5

About 1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide

1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide (PubChem CID 142311504) has the molecular formula C24H23Cl2N7O and a molecular weight of 496.40 g/mol. Its IUPAC name is 1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide.

Molecular Properties

Compound Name1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide
PubChem CID142311504
Molecular FormulaC24H23Cl2N7O
Molecular Weight496.40 g/mol
Exact Mass495.13
IUPAC Name1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide
SMILES[H]/N=C/N=C(\N)c1cc(N2CCOCC2)cc2c1nc(CC)n2-c1c(Cl)cnc2c(Cl)cccc12
InChIInChI=1S/C24H23Cl2N7O/c1-2-20-31-22-16(24(28)30-13-27)10-14(32-6-8-34-9-7-32)11-19(22)33(20)23-15-4-3-5-17(25)21(15)29-12-18(23)26/h3-5,10-13H,2,6-9H2,1H3,(H3,27,28,30)
InChIKeyJUAIILGSKKGDHJ-UHFFFAOYSA-N
XLogP4.59
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,8-dichloroquinolin-4-yl)-2-ethyl-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134361785
N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide
CID 142311459
[[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium
CID 142311530
methyl 1-(8-chloro-3-methylquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134361831
N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide
CID 142311553
4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(2-methyl-1H-imidazol-5-yl)benzimidazol-5-yl]morpholine
CID 134371938
4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
CID 134371864
2-ethyl-1-(8-fluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 134362182
1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-oxazol-5-yl)benzimidazole-4-carboxamide
CID 134362043
1-(8-chloroquinolin-4-yl)-2-(1-methylcyclopropyl)-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134362194
methyl 1-(8-chloroquinolin-3-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134364259
methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate
CID 134361788

Frequently Asked Questions

What is the IUPAC name of 1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide?
The IUPAC name of 1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide (CID 142311504) is 1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide.
What is the SMILES notation for 1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide?
The canonical SMILES for 1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide is [H]/N=C/N=C(\N)c1cc(N2CCOCC2)cc2c1nc(CC)n2-c1c(Cl)cnc2c(Cl)cccc12.
What is the InChIKey of 1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide?
The InChIKey is JUAIILGSKKGDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O/c1-2-20-31-22-16(24(28)30-13-27)10-14(32-6-8-34-9-7-32)11-19(22)33(20)23-15-4-3-5-17(25)21(15)29-12-18(23)26/h3-5,10-13H,2,6-9H2,1H3,(H3,27,28,30).
What are the key properties of 1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide?
1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide has a molecular weight of 496.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide is sourced from PubChem (CID 142311504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).