N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide

C26H28ClN7O — CID 142311553

IUPACN-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide
SMILES[H]/N=C(/N=C(/N)C(C)C)c1cc(N2CCOCC2)cc2c1nc(C)n2-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C26H28ClN7O/c1-15(2)25(28)32-26(29)19-13-17(33-9-11-35-12-10-33)14-22-24(19)31-16(3)34(22)21-7-8-30-23-18(21)5-4-6-20(23)27/h4-8,13-15H,9-12H2,1-3H3,(H3,28,29,32)
InChIKeyIGIAXGBOORGDEW-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.71
Rot. Bonds4

About N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide

N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide (PubChem CID 142311553) has the molecular formula C26H28ClN7O and a molecular weight of 490.01 g/mol. Its IUPAC name is N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide
PubChem CID142311553
Molecular FormulaC26H28ClN7O
Molecular Weight490.01 g/mol
Exact Mass489.20
IUPAC NameN-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide
SMILES[H]/N=C(/N=C(/N)C(C)C)c1cc(N2CCOCC2)cc2c1nc(C)n2-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C26H28ClN7O/c1-15(2)25(28)32-26(29)19-13-17(33-9-11-35-12-10-33)14-22-24(19)31-16(3)34(22)21-7-8-30-23-18(21)5-4-6-20(23)27/h4-8,13-15H,9-12H2,1-3H3,(H3,28,29,32)
InChIKeyIGIAXGBOORGDEW-UHFFFAOYSA-N
XLogP4.71
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.71
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

[[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium
CID 142311530
1-(8-chloroquinolin-4-yl)-2-(1-methoxyethyl)-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 134362175
4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine
CID 134371941
2-methyl-1-(8-methylquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 134361760
1-(8-chloroquinolin-4-yl)-2-(1-methylcyclopropyl)-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134362194
1-(8-cyanoquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134361822
1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-oxazol-5-yl)benzimidazole-4-carboxamide
CID 134362043
1-(8-cyanoquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 134362033
methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate
CID 134361788
methyl 1-(8-chloro-3-methylquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134361831
1-(3,8-dichloroquinolin-4-yl)-2-ethyl-N'-methanimidoyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide
CID 142311504
1-(3,8-dichloroquinolin-4-yl)-2-ethyl-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134361785

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide?
The IUPAC name of N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide (CID 142311553) is N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide.
What is the SMILES notation for N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide?
The canonical SMILES for N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide is [H]/N=C(/N=C(/N)C(C)C)c1cc(N2CCOCC2)cc2c1nc(C)n2-c1ccnc2c(Cl)cccc12.
What is the InChIKey of N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide?
The InChIKey is IGIAXGBOORGDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O/c1-15(2)25(28)32-26(29)19-13-17(33-9-11-35-12-10-33)14-22-24(19)31-16(3)34(22)21-7-8-30-23-18(21)5-4-6-20(23)27/h4-8,13-15H,9-12H2,1-3H3,(H3,28,29,32).
What are the key properties of N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide?
N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide has a molecular weight of 490.01 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropylidene)-1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboximidamide is sourced from PubChem (CID 142311553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).