ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate

C24H30ClN3O2 — CID 22508782

IUPACethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCCCCN(C)c1ccc(Cn2c(C)nc3ccc(C(=O)OCC)cc32)c(Cl)c1
InChIInChI=1S/C24H30ClN3O2/c1-5-7-8-13-27(4)20-11-9-19(21(25)15-20)16-28-17(3)26-22-12-10-18(14-23(22)28)24(29)30-6-2/h9-12,14-15H,5-8,13,16H2,1-4H3
InChIKeyXUDAGHKYCUJGKB-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.85
Rot. Bonds9

About ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate

ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate (PubChem CID 22508782) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
PubChem CID22508782
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Nameethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCCCCN(C)c1ccc(Cn2c(C)nc3ccc(C(=O)OCC)cc32)c(Cl)c1
InChIInChI=1S/C24H30ClN3O2/c1-5-7-8-13-27(4)20-11-9-19(21(25)15-20)16-28-17(3)26-22-12-10-18(14-23(22)28)24(29)30-6-2/h9-12,14-15H,5-8,13,16H2,1-4H3
InChIKeyXUDAGHKYCUJGKB-UHFFFAOYSA-N
XLogP5.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508820
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652
ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508700
ethyl 3-[(2,6-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18681136
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole
CID 70153579
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467655
ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18680819
3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18681118
ethyl 2-methyl-3-[(2-phenylphenyl)methyl]benzimidazole-5-carboxylate
CID 18681064
ethyl 2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18315443

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate (CID 22508782) is ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate is CCCCCN(C)c1ccc(Cn2c(C)nc3ccc(C(=O)OCC)cc32)c(Cl)c1.
What is the InChIKey of ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate?
The InChIKey is XUDAGHKYCUJGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-5-7-8-13-27(4)20-11-9-19(21(25)15-20)16-28-17(3)26-22-12-10-18(14-23(22)28)24(29)30-6-2/h9-12,14-15H,5-8,13,16H2,1-4H3.
What are the key properties of ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate?
ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate has a molecular weight of 427.98 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 22508782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).