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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Related Compounds

SB 215505
CID 10449757
1-(4-Chlorophenyl)-3-quinolin-8-ylurea
CID 699033
6-chloro-5-methyl-N-quinolin-4-yl-2,3-dihydroindole-1-carboxamide
CID 6603999
1-[2-({2-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-ethyl}-methyl-amino)-ethyl]-imidazolidin-2-one
CID 10645487
7-Chloro-4-[4-(4-trifluoromethylphenylaminocarbonyl)piperazin-1-yl]quinoline
CID 2809985
1-(2-{4-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 9889487
1-(2-{4-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-1,3-dimethyl-urea
CID 10026395
2-Imidazolidinone,1-[2-[4-[6-chloro-3-(4-fluorophenyl)-1h-indol-1-yl]-1-piperidinyl]ethyl]-
CID 10094822
3-(2-{4-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-1,1-dimethyl-urea
CID 10321160
1-(2-{4-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-3-isopropyl-1-methyl-urea
CID 10322519
1-{2-[4-(6-Chloro-1H-indol-3-yl)-piperidin-1-yl]-ethyl}-3-isopropyl-imidazolidin-2-one
CID 11741028
1-(2-{4-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperazin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006416

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).