methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate

C19H23ClN2O2 — CID 58460195

IUPACmethyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
SMILESCOC(=O)C1CCCc2nc(C(C)C)n(Cc3ccc(Cl)cc3)c21
InChIInChI=1S/C19H23ClN2O2/c1-12(2)18-21-16-6-4-5-15(19(23)24-3)17(16)22(18)11-13-7-9-14(20)10-8-13/h7-10,12,15H,4-6,11H2,1-3H3
InChIKeyOXWKVMPCHZJJMW-UHFFFAOYSA-N
MW346.86 g/mol
LogP4.30
Rot. Bonds4

About methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate

methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate (PubChem CID 58460195) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
PubChem CID58460195
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Namemethyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
SMILESCOC(=O)C1CCCc2nc(C(C)C)n(Cc3ccc(Cl)cc3)c21
InChIInChI=1S/C19H23ClN2O2/c1-12(2)18-21-16-6-4-5-15(19(23)24-3)17(16)22(18)11-13-7-9-14(20)10-8-13/h7-10,12,15H,4-6,11H2,1-3H3
InChIKeyOXWKVMPCHZJJMW-UHFFFAOYSA-N
XLogP4.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The IUPAC name of methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate (CID 58460195) is methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate is COC(=O)C1CCCc2nc(C(C)C)n(Cc3ccc(Cl)cc3)c21.
What is the InChIKey of methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The InChIKey is OXWKVMPCHZJJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-12(2)18-21-16-6-4-5-15(19(23)24-3)17(16)22(18)11-13-7-9-14(20)10-8-13/h7-10,12,15H,4-6,11H2,1-3H3.
What are the key properties of methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate has a molecular weight of 346.86 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate is sourced from PubChem (CID 58460195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).