methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate

C27H37N3O4 — CID 144901672

IUPACmethylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate
SMILESCC1CCCCC1.COCc1cc2[nH]c(Nc3ccc(OC(C)C)cc3)nc2cc1C(=O)OC
InChIInChI=1S/C20H23N3O4.C7H14/c1-12(2)27-15-7-5-14(6-8-15)21-20-22-17-9-13(11-25-3)16(19(24)26-4)10-18(17)23-20;1-7-5-3-2-4-6-7/h5-10,12H,11H2,1-4H3,(H2,21,22,23);7H,2-6H2,1H3
InChIKeySYAWUYLIUNVANL-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.61
Rot. Bonds7

About methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate

methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate (PubChem CID 144901672) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate
PubChem CID144901672
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Namemethylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate
SMILESCC1CCCCC1.COCc1cc2[nH]c(Nc3ccc(OC(C)C)cc3)nc2cc1C(=O)OC
InChIInChI=1S/C20H23N3O4.C7H14/c1-12(2)27-15-7-5-14(6-8-15)21-20-22-17-9-13(11-25-3)16(19(24)26-4)10-18(17)23-20;1-7-5-3-2-4-6-7/h5-10,12H,11H2,1-4H3,(H2,21,22,23);7H,2-6H2,1H3
InChIKeySYAWUYLIUNVANL-UHFFFAOYSA-N
XLogP6.61
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid
CID 139419513
6-methyl-N-(4-propan-2-yloxyphenyl)-1H-benzimidazol-2-amine
CID 110375259
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate
CID 144901854
1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate
CID 144901685
methyl 1-[(1S)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylate
CID 145203034
methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate
CID 139419612
4-(1H-benzimidazol-2-ylamino)benzonitrile;methylcyclohexane
CID 144901645
methyl 6-methyl-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 118318425
(E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one
CID 91171622
6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid
CID 138488767
6-methyl-1-[(1S,3R)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid
CID 138487350

Frequently Asked Questions

What is the IUPAC name of methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate?
The IUPAC name of methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate (CID 144901672) is methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate is CC1CCCCC1.COCc1cc2[nH]c(Nc3ccc(OC(C)C)cc3)nc2cc1C(=O)OC.
What is the InChIKey of methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate?
The InChIKey is SYAWUYLIUNVANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.C7H14/c1-12(2)27-15-7-5-14(6-8-15)21-20-22-17-9-13(11-25-3)16(19(24)26-4)10-18(17)23-20;1-7-5-3-2-4-6-7/h5-10,12H,11H2,1-4H3,(H2,21,22,23);7H,2-6H2,1H3.
What are the key properties of methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate?
methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 144901672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).