[2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate

C29H34N2O4 — CID 19994881

IUPAC[2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate
SMILESCOC1CN(CCc2ccccc2OC(=O)O)CCC1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H34N2O4/c1-34-28-22-30(18-16-25-14-8-9-15-27(25)35-29(32)33)19-17-26(28)31(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24/h2-15,26,28H,16-22H2,1H3,(H,32,33)
InChIKeyFLCQIMZJUQSMAJ-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.08
Rot. Bonds10

About [2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate

[2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate (PubChem CID 19994881) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is [2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate
PubChem CID19994881
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name[2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate
SMILESCOC1CN(CCc2ccccc2OC(=O)O)CCC1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H34N2O4/c1-34-28-22-30(18-16-25-14-8-9-15-27(25)35-29(32)33)19-17-26(28)31(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24/h2-15,26,28H,16-22H2,1H3,(H,32,33)
InChIKeyFLCQIMZJUQSMAJ-UHFFFAOYSA-N
XLogP5.08
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid
CID 70048023
(3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine
CID 163691517
(3S,4R)-N,N-dibenzyl-3-methoxypiperidin-4-amine;ethyl 6-[(3S,4R)-4-(dibenzylamino)-3-methoxypiperidin-1-yl]hexanoate;penta-1,3-diyne
CID 157480922
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid
CID 17369350
1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine;dihydrochloride
CID 155541951
1-benzyl-3-methoxypiperidin-4-ol
CID 54277205
methyl 1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693497
N-benzyl-N-(2-hydroxyethyl)-1-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3994256
1-[4-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidin-1-yl]ethanone
CID 25454138
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665
N-(2-fluorophenyl)-2-methoxy-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 67904546
2-methoxy-N-[(3S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 18602333

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate (CID 19994881) is [2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate is COC1CN(CCc2ccccc2OC(=O)O)CCC1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate?
The InChIKey is FLCQIMZJUQSMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-34-28-22-30(18-16-25-14-8-9-15-27(25)35-29(32)33)19-17-26(28)31(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24/h2-15,26,28H,16-22H2,1H3,(H,32,33).
What are the key properties of [2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate?
[2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate has a molecular weight of 474.60 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 19994881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).