methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate

C22H27NO2 — CID 22645405

IUPACmethyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
SMILESCOC(=O)c1cccc(C2(C)CCN(Cc3ccccc3)CC2C)c1
InChIInChI=1S/C22H27NO2/c1-17-15-23(16-18-8-5-4-6-9-18)13-12-22(17,2)20-11-7-10-19(14-20)21(24)25-3/h4-11,14,17H,12-13,15-16H2,1-3H3
InChIKeyYAOBUDWULXAPCT-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.27
Rot. Bonds4

About methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate

methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate (PubChem CID 22645405) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
PubChem CID22645405
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Namemethyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
SMILESCOC(=O)c1cccc(C2(C)CCN(Cc3ccccc3)CC2C)c1
InChIInChI=1S/C22H27NO2/c1-17-15-23(16-18-8-5-4-6-9-18)13-12-22(17,2)20-11-7-10-19(14-20)21(24)25-3/h4-11,14,17H,12-13,15-16H2,1-3H3
InChIKeyYAOBUDWULXAPCT-UHFFFAOYSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate
CID 70794409
3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 66951291
3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid;tert-butyl (2S)-2-benzyl-3-[(3R,4R)-4-(3-carbamoylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate;methyl 3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoate
CID 157491228
2-[3-[(3R,4S)-1-benzyl-3,4-dimethylpiperidin-4-yl]phenoxy]-2-methylpropanamide
CID 22966008
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
CID 91567241
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
methyl 3-(2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl)benzoate
CID 73241961
tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730457
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid
CID 66952550
methyl 3-(4-benzylpiperazin-2-yl)benzoate
CID 162408491

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate?
The IUPAC name of methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate (CID 22645405) is methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate.
What is the SMILES notation for methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate?
The canonical SMILES for methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate is COC(=O)c1cccc(C2(C)CCN(Cc3ccccc3)CC2C)c1.
What is the InChIKey of methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate?
The InChIKey is YAOBUDWULXAPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-17-15-23(16-18-8-5-4-6-9-18)13-12-22(17,2)20-11-7-10-19(14-20)21(24)25-3/h4-11,14,17H,12-13,15-16H2,1-3H3.
What are the key properties of methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate?
methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate has a molecular weight of 337.46 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate is sourced from PubChem (CID 22645405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).