methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate

C29H35N3O3 — CID 68696880

IUPACmethyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc3c(CC(=O)NC4CCCCC4)cccc3n2C2CCCCC2)c1
InChIInChI=1S/C29H35N3O3/c1-35-29(34)22-12-8-11-21(18-22)28-31-27-20(19-26(33)30-23-13-4-2-5-14-23)10-9-17-25(27)32(28)24-15-6-3-7-16-24/h8-12,17-18,23-24H,2-7,13-16,19H2,1H3,(H,30,33)
InChIKeyUKEZMJCQSPVRRK-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.99
Rot. Bonds6

About methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate

methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate (PubChem CID 68696880) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate
PubChem CID68696880
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Namemethyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc3c(CC(=O)NC4CCCCC4)cccc3n2C2CCCCC2)c1
InChIInChI=1S/C29H35N3O3/c1-35-29(34)22-12-8-11-21(18-22)28-31-27-20(19-26(33)30-23-13-4-2-5-14-23)10-9-17-25(27)32(28)24-15-6-3-7-16-24/h8-12,17-18,23-24H,2-7,13-16,19H2,1H3,(H,30,33)
InChIKeyUKEZMJCQSPVRRK-UHFFFAOYSA-N
XLogP5.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate?
The IUPAC name of methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate (CID 68696880) is methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate?
The canonical SMILES for methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate is COC(=O)c1cccc(-c2nc3c(CC(=O)NC4CCCCC4)cccc3n2C2CCCCC2)c1.
What is the InChIKey of methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate?
The InChIKey is UKEZMJCQSPVRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-35-29(34)22-12-8-11-21(18-22)28-31-27-20(19-26(33)30-23-13-4-2-5-14-23)10-9-17-25(27)32(28)24-15-6-3-7-16-24/h8-12,17-18,23-24H,2-7,13-16,19H2,1H3,(H,30,33).
What are the key properties of methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate?
methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate has a molecular weight of 473.62 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate is sourced from PubChem (CID 68696880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).