methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate

C30H41N3O3 — CID 68838945

IUPACmethyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate
SMILESCCCOc1ccc2nc(N(Cc3ccc(C(=O)OC)cc3)C3CCC(C(C)(C)C)CC3)n(C)c2c1
InChIInChI=1S/C30H41N3O3/c1-7-18-36-25-16-17-26-27(19-25)32(5)29(31-26)33(24-14-12-23(13-15-24)30(2,3)4)20-21-8-10-22(11-9-21)28(34)35-6/h8-11,16-17,19,23-24H,7,12-15,18,20H2,1-6H3
InChIKeyMJCXLKOUJCNQCD-UHFFFAOYSA-N
MW491.68 g/mol
LogP6.76
Rot. Bonds8

About methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate

methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate (PubChem CID 68838945) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate
PubChem CID68838945
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Namemethyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate
SMILESCCCOc1ccc2nc(N(Cc3ccc(C(=O)OC)cc3)C3CCC(C(C)(C)C)CC3)n(C)c2c1
InChIInChI=1S/C30H41N3O3/c1-7-18-36-25-16-17-26-27(19-25)32(5)29(31-26)33(24-14-12-23(13-15-24)30(2,3)4)20-21-8-10-22(11-9-21)28(34)35-6/h8-11,16-17,19,23-24H,7,12-15,18,20H2,1-6H3
InChIKeyMJCXLKOUJCNQCD-UHFFFAOYSA-N
XLogP6.76
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate (CID 68838945) is methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate is CCCOc1ccc2nc(N(Cc3ccc(C(=O)OC)cc3)C3CCC(C(C)(C)C)CC3)n(C)c2c1.
What is the InChIKey of methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate?
The InChIKey is MJCXLKOUJCNQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-7-18-36-25-16-17-26-27(19-25)32(5)29(31-26)33(24-14-12-23(13-15-24)30(2,3)4)20-21-8-10-22(11-9-21)28(34)35-6/h8-11,16-17,19,23-24H,7,12-15,18,20H2,1-6H3.
What are the key properties of methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate?
methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate has a molecular weight of 491.68 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 68838945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).