1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone

C29H39N3O3 — CID 95567886

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone
SMILESCc1ccc(CN2CCCN(C(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3)CC2)cc1
InChIInChI=1S/C29H39N3O3/c1-22-8-10-25(11-9-22)20-30-16-5-17-31(19-18-30)29(34)26-12-14-27(15-13-26)35-21-28(33)32-23(2)6-4-7-24(32)3/h8-15,23-24H,4-7,16-21H2,1-3H3/t23-,24-/m0/s1
InChIKeyQNPWPIURSIXVIU-ZEQRLZLVSA-N
MW477.65 g/mol
LogP4.51
Rot. Bonds6

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone (PubChem CID 95567886) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone
PubChem CID95567886
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone
SMILESCc1ccc(CN2CCCN(C(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3)CC2)cc1
InChIInChI=1S/C29H39N3O3/c1-22-8-10-25(11-9-22)20-30-16-5-17-31(19-18-30)29(34)26-12-14-27(15-13-26)35-21-28(33)32-23(2)6-4-7-24(32)3/h8-15,23-24H,4-7,16-21H2,1-3H3/t23-,24-/m0/s1
InChIKeyQNPWPIURSIXVIU-ZEQRLZLVSA-N
XLogP4.51
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethylpiperidin-1-yl)-2-[4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]ethanone
CID 55339075
1-(2,6-dimethylpiperidin-1-yl)-2-[4-(piperazine-1-carbonyl)phenoxy]ethanone;hydrochloride
CID 119400512
2-[4-(4-aminopiperidine-1-carbonyl)phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119373285
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[4-(methylamino)piperidine-1-carbonyl]phenoxy]ethanone
CID 119560215
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[4-(methylamino)piperidine-1-carbonyl]phenoxy]ethanone;hydrochloride
CID 119560214
1-[4-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921603
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 17349258
2-[4-(3-aminopiperidine-1-carbonyl)phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 119377667
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone
CID 108544009
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55809921
2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 138380921

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone (CID 95567886) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone is Cc1ccc(CN2CCCN(C(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3)CC2)cc1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone?
The InChIKey is QNPWPIURSIXVIU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-22-8-10-25(11-9-22)20-30-16-5-17-31(19-18-30)29(34)26-12-14-27(15-13-26)35-21-28(33)32-23(2)6-4-7-24(32)3/h8-15,23-24H,4-7,16-21H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone has a molecular weight of 477.65 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone is sourced from PubChem (CID 95567886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).