3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C22H31N3O4 — CID 13034669

IUPAC3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESCOc1ccc(C(=O)CN2CCC(N3C(=O)NC4CCCCC43)CC2)cc1OC
InChIInChI=1S/C22H31N3O4/c1-28-20-8-7-15(13-21(20)29-2)19(26)14-24-11-9-16(10-12-24)25-18-6-4-3-5-17(18)23-22(25)27/h7-8,13,16-18H,3-6,9-12,14H2,1-2H3,(H,23,27)
InChIKeyIQSOIBHKZNZWPI-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.69
Rot. Bonds6

About 3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 13034669) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID13034669
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESCOc1ccc(C(=O)CN2CCC(N3C(=O)NC4CCCCC43)CC2)cc1OC
InChIInChI=1S/C22H31N3O4/c1-28-20-8-7-15(13-21(20)29-2)19(26)14-24-11-9-16(10-12-24)25-18-6-4-3-5-17(18)23-22(25)27/h7-8,13,16-18H,3-6,9-12,14H2,1-2H3,(H,23,27)
InChIKeyIQSOIBHKZNZWPI-UHFFFAOYSA-N
XLogP2.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one with MolForge

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Related Compounds

2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 110830029
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
2-[4-(2,4-dihydro-1H-quinazolin-3-yl)piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 70547821
1-(3,4-dimethoxyphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110368785
tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771208
1-(3-ethyl-4-methoxyphenyl)-2-piperazin-1-ylethanone
CID 95468407
1-(4-ethoxy-3-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 82054227
ethyl 4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368813
2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid
CID 82052341
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(3-fluoro-4-methoxyphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64597987
(3aR,7aR)-3-[1-[1-(3-methoxythiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 24883030

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 13034669) is 3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is COc1ccc(C(=O)CN2CCC(N3C(=O)NC4CCCCC43)CC2)cc1OC.
What is the InChIKey of 3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is IQSOIBHKZNZWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-28-20-8-7-15(13-21(20)29-2)19(26)14-24-11-9-16(10-12-24)25-18-6-4-3-5-17(18)23-22(25)27/h7-8,13,16-18H,3-6,9-12,14H2,1-2H3,(H,23,27).
What are the key properties of 3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 401.51 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 13034669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).