3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one

C26H35N3O2 — CID 10159203

IUPAC3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1
InChIInChI=1S/C26H35N3O2/c1-18(2)24(31-25-17-19(3)9-10-20(25)4)13-16-28-14-11-21(12-15-28)29-23-8-6-5-7-22(23)27-26(29)30/h5-10,17-18,21,24H,11-16H2,1-4H3,(H,27,30)
InChIKeyJRSDTDHTWWDFQP-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.08
Rot. Bonds7

About 3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10159203) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10159203
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1
InChIInChI=1S/C26H35N3O2/c1-18(2)24(31-25-17-19(3)9-10-20(25)4)13-16-28-14-11-21(12-15-28)29-23-8-6-5-7-22(23)27-26(29)30/h5-10,17-18,21,24H,11-16H2,1-4H3,(H,27,30)
InChIKeyJRSDTDHTWWDFQP-UHFFFAOYSA-N
XLogP5.08
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10159203) is 3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1.
What is the InChIKey of 3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is JRSDTDHTWWDFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-18(2)24(31-25-17-19(3)9-10-20(25)4)13-16-28-14-11-21(12-15-28)29-23-8-6-5-7-22(23)27-26(29)30/h5-10,17-18,21,24H,11-16H2,1-4H3,(H,27,30).
What are the key properties of 3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 421.59 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2,5-dimethylphenoxy)-4-methylpentyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10159203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).