3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

C24H31NO4 — CID 31797364

IUPAC3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)CCc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C24H31NO4/c1-27-20-11-9-19(10-12-20)23-7-5-4-6-14-25(23)24(26)13-8-18-15-21(28-2)17-22(16-18)29-3/h9-12,15-17,23H,4-8,13-14H2,1-3H3/t23-/m1/s1
InChIKeyNUGUDGRAOKYKTM-HSZRJFAPSA-N
MW397.52 g/mol
LogP4.79
Rot. Bonds7

About 3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (PubChem CID 31797364) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
PubChem CID31797364
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)CCc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C24H31NO4/c1-27-20-11-9-19(10-12-20)23-7-5-4-6-14-25(23)24(26)13-8-18-15-21(28-2)17-22(16-18)29-3/h9-12,15-17,23H,4-8,13-14H2,1-3H3/t23-/m1/s1
InChIKeyNUGUDGRAOKYKTM-HSZRJFAPSA-N
XLogP4.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 34475013
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one
CID 18130265
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17409874
3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17408841
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 95042438
methyl N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 94160238

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (CID 31797364) is 3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is COc1ccc([C@H]2CCCCCN2C(=O)CCc2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The InChIKey is NUGUDGRAOKYKTM-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H31NO4/c1-27-20-11-9-19(10-12-20)23-7-5-4-6-14-25(23)24(26)13-8-18-15-21(28-2)17-22(16-18)29-3/h9-12,15-17,23H,4-8,13-14H2,1-3H3/t23-/m1/s1.
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one has a molecular weight of 397.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 31797364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).