[2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate

C30H39N3O6 — CID 70137155

IUPAC[2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate
SMILESCOc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(C(=O)COC(C)=O)c4ccccc43)CC2)C(C)C)c1
InChIInChI=1S/C30H39N3O6/c1-20(2)27(39-28-18-24(37-5)11-10-21(28)3)14-17-31-15-12-23(13-16-31)32-25-8-6-7-9-26(25)33(30(32)36)29(35)19-38-22(4)34/h6-11,18,20,23,27H,12-17,19H2,1-5H3
InChIKeyDAVVOLXMLXKUIZ-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.45
Rot. Bonds10

About [2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate

[2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate (PubChem CID 70137155) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is [2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate
PubChem CID70137155
Molecular FormulaC30H39N3O6
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Name[2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate
SMILESCOc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(C(=O)COC(C)=O)c4ccccc43)CC2)C(C)C)c1
InChIInChI=1S/C30H39N3O6/c1-20(2)27(39-28-18-24(37-5)11-10-21(28)3)14-17-31-15-12-23(13-16-31)32-25-8-6-7-9-26(25)33(30(32)36)29(35)19-38-22(4)34/h6-11,18,20,23,27H,12-17,19H2,1-5H3
InChIKeyDAVVOLXMLXKUIZ-UHFFFAOYSA-N
XLogP4.45
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-acetyl-3-[1-(3,3-diphenylpropyl)piperidin-4-yl]benzimidazol-2-one
CID 10297842
[(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate
CID 12915878
1-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-(4-methoxyphenyl)indole-2-carboxamide
CID 161488966
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl acetate
CID 70366445
4-chloro-N-[2-[4-[3-(4-chlorobenzoyl)-2-oxobenzimidazol-1-yl]piperidin-1-yl]ethyl]benzamide
CID 53470357
1-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51318852
[2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl] acetate
CID 46086832
[4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26409730
3-[1-[3-(3-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 22671403
trans-(1S,2S)-N-[2-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 53469953
3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968462
3-[1-[[3-(2,4-dimethoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 142646179

Frequently Asked Questions

What is the IUPAC name of [2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate (CID 70137155) is [2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate is COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(C(=O)COC(C)=O)c4ccccc43)CC2)C(C)C)c1.
What is the InChIKey of [2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate?
The InChIKey is DAVVOLXMLXKUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-20(2)27(39-28-18-24(37-5)11-10-21(28)3)14-17-31-15-12-23(13-16-31)32-25-8-6-7-9-26(25)33(30(32)36)29(35)19-38-22(4)34/h6-11,18,20,23,27H,12-17,19H2,1-5H3.
What are the key properties of [2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate?
[2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate has a molecular weight of 537.66 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70137155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).