1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate

C27H36N2O2 — CID 145226545

IUPAC1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
SMILESCC1(C)CCCCC1.COC(=O)c1ccc2nc(Cc3ccc(C(C)C)cc3)[nH]c2c1
InChIInChI=1S/C19H20N2O2.C8H16/c1-12(2)14-6-4-13(5-7-14)10-18-20-16-9-8-15(19(22)23-3)11-17(16)21-18;1-8(2)6-4-3-5-7-8/h4-9,11-12H,10H2,1-3H3,(H,20,21);3-7H2,1-2H3
InChIKeyBFXPOTDDNRCFFD-UHFFFAOYSA-N
MW420.60 g/mol
LogP7.04
Rot. Bonds4

About 1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate

1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 145226545) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
PubChem CID145226545
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
SMILESCC1(C)CCCCC1.COC(=O)c1ccc2nc(Cc3ccc(C(C)C)cc3)[nH]c2c1
InChIInChI=1S/C19H20N2O2.C8H16/c1-12(2)14-6-4-13(5-7-14)10-18-20-16-9-8-15(19(22)23-3)11-17(16)21-18;1-8(2)6-4-3-5-7-8/h4-9,11-12H,10H2,1-3H3,(H,20,21);3-7H2,1-2H3
InChIKeyBFXPOTDDNRCFFD-UHFFFAOYSA-N
XLogP7.04
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate (CID 145226545) is 1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate is CC1(C)CCCCC1.COC(=O)c1ccc2nc(Cc3ccc(C(C)C)cc3)[nH]c2c1.
What is the InChIKey of 1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is BFXPOTDDNRCFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2.C8H16/c1-12(2)14-6-4-13(5-7-14)10-18-20-16-9-8-15(19(22)23-3)11-17(16)21-18;1-8(2)6-4-3-5-7-8/h4-9,11-12H,10H2,1-3H3,(H,20,21);3-7H2,1-2H3.
What are the key properties of 1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate?
1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 420.60 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 145226545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).