(1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate

C33H37N3O5 — CID 175290023

IUPAC(1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate
SMILESCOc1ccc(-c2nc3ccccc3n2C(CCCc2ccccc2)C(=O)OC2(C(N)=O)CCCCC2)c(OC)c1
InChIInChI=1S/C33H37N3O5/c1-39-24-18-19-25(29(22-24)40-2)30-35-26-15-7-8-16-27(26)36(30)28(17-11-14-23-12-5-3-6-13-23)31(37)41-33(32(34)38)20-9-4-10-21-33/h3,5-8,12-13,15-16,18-19,22,28H,4,9-11,14,17,20-21H2,1-2H3,(H2,34,38)
InChIKeyKQKSETOWBTXKFH-UHFFFAOYSA-N
MW555.68 g/mol
LogP6.02
Rot. Bonds11

About (1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate

(1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate (PubChem CID 175290023) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate.

Molecular Properties

Compound Name(1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate
PubChem CID175290023
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC Name(1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate
SMILESCOc1ccc(-c2nc3ccccc3n2C(CCCc2ccccc2)C(=O)OC2(C(N)=O)CCCCC2)c(OC)c1
InChIInChI=1S/C33H37N3O5/c1-39-24-18-19-25(29(22-24)40-2)30-35-26-15-7-8-16-27(26)36(30)28(17-11-14-23-12-5-3-6-13-23)31(37)41-33(32(34)38)20-9-4-10-21-33/h3,5-8,12-13,15-16,18-19,22,28H,4,9-11,14,17,20-21H2,1-2H3,(H2,34,38)
InChIKeyKQKSETOWBTXKFH-UHFFFAOYSA-N
XLogP6.02
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate?
The IUPAC name of (1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate (CID 175290023) is (1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate.
What is the SMILES notation for (1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate?
The canonical SMILES for (1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate is COc1ccc(-c2nc3ccccc3n2C(CCCc2ccccc2)C(=O)OC2(C(N)=O)CCCCC2)c(OC)c1.
What is the InChIKey of (1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate?
The InChIKey is KQKSETOWBTXKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-39-24-18-19-25(29(22-24)40-2)30-35-26-15-7-8-16-27(26)36(30)28(17-11-14-23-12-5-3-6-13-23)31(37)41-33(32(34)38)20-9-4-10-21-33/h3,5-8,12-13,15-16,18-19,22,28H,4,9-11,14,17,20-21H2,1-2H3,(H2,34,38).
What are the key properties of (1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate?
(1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate has a molecular weight of 555.68 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate is sourced from PubChem (CID 175290023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).