3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one

C22H30N2O3 — CID 51111076

IUPAC3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCCCC2c2cccn2C)cc1OC
InChIInChI=1S/C22H30N2O3/c1-23-14-7-9-18(23)19-8-5-4-6-15-24(19)22(25)13-11-17-10-12-20(26-2)21(16-17)27-3/h7,9-10,12,14,16,19H,4-6,8,11,13,15H2,1-3H3
InChIKeyCPECHQKYVNQRRG-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.12
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one

3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one (PubChem CID 51111076) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one
PubChem CID51111076
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCCCC2c2cccn2C)cc1OC
InChIInChI=1S/C22H30N2O3/c1-23-14-7-9-18(23)19-8-5-4-6-15-24(19)22(25)13-11-17-10-12-20(26-2)21(16-17)27-3/h7,9-10,12,14,16,19H,4-6,8,11,13,15H2,1-3H3
InChIKeyCPECHQKYVNQRRG-UHFFFAOYSA-N
XLogP4.12
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95303102
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108534070
1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 97219859
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 95158836
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
5-methoxy-2-[(2S)-2-(1-methylpyrrol-2-yl)piperidine-1-carbonyl]pyran-4-one
CID 125141713
1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 95132774
2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95371203
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one (CID 51111076) is 3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCCCCC2c2cccn2C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one?
The InChIKey is CPECHQKYVNQRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-23-14-7-9-18(23)19-8-5-4-6-15-24(19)22(25)13-11-17-10-12-20(26-2)21(16-17)27-3/h7,9-10,12,14,16,19H,4-6,8,11,13,15H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one?
3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one has a molecular weight of 370.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 51111076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).