5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

C21H23Cl2N5O — CID 44522286

IUPAC5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIInChI=1S/C21H22ClN5O.ClH/c1-26-19-6-3-14(11-20(19)27(2)21(26)28)13-23-9-10-25-17-7-8-24-18-12-15(22)4-5-16(17)18;/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,24,25);1H
InChIKeyVZVZSYKIWZHYQN-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.70
Rot. Bonds6

About 5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (PubChem CID 44522286) has the molecular formula C21H23Cl2N5O and a molecular weight of 432.36 g/mol. Its IUPAC name is 5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
PubChem CID44522286
Molecular FormulaC21H23Cl2N5O
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC Name5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIInChI=1S/C21H22ClN5O.ClH/c1-26-19-6-3-14(11-20(19)27(2)21(26)28)13-23-9-10-25-17-7-8-24-18-12-15(22)4-5-16(17)18;/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,24,25);1H
InChIKeyVZVZSYKIWZHYQN-UHFFFAOYSA-N
XLogP3.70
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (CID 44522286) is 5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is Cl.Cn1c(=O)n(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc21.
What is the InChIKey of 5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The InChIKey is VZVZSYKIWZHYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O.ClH/c1-26-19-6-3-14(11-20(19)27(2)21(26)28)13-23-9-10-25-17-7-8-24-18-12-15(22)4-5-16(17)18;/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,24,25);1H.
What are the key properties of 5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride has a molecular weight of 432.36 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 44522286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).