N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide

C23H23N7O — CID 142311459

IUPACN'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide
SMILES[H]/N=C/N=C(\N)c1cc(N2CCOCC2)cc2c1nc(C)n2-c1cnc2ccccc2c1
InChIInChI=1S/C23H23N7O/c1-15-28-22-19(23(25)27-14-24)11-17(29-6-8-31-9-7-29)12-21(22)30(15)18-10-16-4-2-3-5-20(16)26-13-18/h2-5,10-14H,6-9H2,1H3,(H3,24,25,27)
InChIKeyYAAZBTUVQNJPKZ-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.03
Rot. Bonds4

About N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide

N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide (PubChem CID 142311459) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide
PubChem CID142311459
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC NameN'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide
SMILES[H]/N=C/N=C(\N)c1cc(N2CCOCC2)cc2c1nc(C)n2-c1cnc2ccccc2c1
InChIInChI=1S/C23H23N7O/c1-15-28-22-19(23(25)27-14-24)11-17(29-6-8-31-9-7-29)12-21(22)30(15)18-10-16-4-2-3-5-20(16)26-13-18/h2-5,10-14H,6-9H2,1H3,(H3,24,25,27)
InChIKeyYAAZBTUVQNJPKZ-UHFFFAOYSA-N
XLogP3.03
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.03
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-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide
CID 142311504
1-(7-chloroquinolin-3-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134364268
2-methyl-6-morpholin-4-yl-1-naphthalen-2-ylbenzimidazole-4-carboxamide
CID 134364273
2-methyl-1-(3-methylquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134361790
1-isoquinolin-3-yl-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134364221
methyl 1-(8-chloroquinolin-3-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134364259
[[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium
CID 142311530
2-methyl-6-morpholin-4-yl-1-[2-(1,3-thiazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide
CID 134361886
N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide
CID 142311553
1-(8-cyanoquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134361822
methyl 1-(5-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134362246
2-methyl-1-(8-methylquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 134361760

Frequently Asked Questions

What is the IUPAC name of N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide?
The IUPAC name of N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide (CID 142311459) is N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide.
What is the SMILES notation for N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide?
The canonical SMILES for N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide is [H]/N=C/N=C(\N)c1cc(N2CCOCC2)cc2c1nc(C)n2-c1cnc2ccccc2c1.
What is the InChIKey of N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide?
The InChIKey is YAAZBTUVQNJPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-15-28-22-19(23(25)27-14-24)11-17(29-6-8-31-9-7-29)12-21(22)30(15)18-10-16-4-2-3-5-20(16)26-13-18/h2-5,10-14H,6-9H2,1H3,(H3,24,25,27).
What are the key properties of N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide?
N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide has a molecular weight of 413.49 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methanimidoyl-2-methyl-6-morpholin-4-yl-1-quinolin-3-ylbenzimidazole-4-carboximidamide is sourced from PubChem (CID 142311459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).