[1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate

C39H45N3O6 — CID 11181328

IUPAC[1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C39H45N3O6/c1-6-40(7-2)38(44)48-28-33-27-41(23-24-42(33)37(43)29-25-34(45-3)36(47-5)35(26-29)46-4)39(30-17-11-8-12-18-30,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,25-26,33H,6-7,23-24,27-28H2,1-5H3
InChIKeyUBETVAALEDTZQP-UHFFFAOYSA-N
MW651.80 g/mol
LogP6.31
Rot. Bonds12

About [1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate

[1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate (PubChem CID 11181328) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 g/mol. Its IUPAC name is [1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate
PubChem CID11181328
Molecular FormulaC39H45N3O6
Molecular Weight651.80 g/mol
Exact Mass651.33
IUPAC Name[1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C39H45N3O6/c1-6-40(7-2)38(44)48-28-33-27-41(23-24-42(33)37(43)29-25-34(45-3)36(47-5)35(26-29)46-4)39(30-17-11-8-12-18-30,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,25-26,33H,6-7,23-24,27-28H2,1-5H3
InChIKeyUBETVAALEDTZQP-UHFFFAOYSA-N
XLogP6.31
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate
CID 3075901
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate
CID 10461497
[(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate
CID 86576050
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(3-methylbutan-2-yl)carbamate
CID 10077575
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea
CID 3013154
[3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 14801775
(2-phenylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 119033998
(4-benzyl-3-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110657793
benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate
CID 10007244
1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 3013156
[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone;hydrochloride
CID 119412235

Frequently Asked Questions

What is the IUPAC name of [1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate?
The IUPAC name of [1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate (CID 11181328) is [1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate.
What is the SMILES notation for [1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate?
The canonical SMILES for [1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate is CCN(CC)C(=O)OCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate?
The InChIKey is UBETVAALEDTZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O6/c1-6-40(7-2)38(44)48-28-33-27-41(23-24-42(33)37(43)29-25-34(45-3)36(47-5)35(26-29)46-4)39(30-17-11-8-12-18-30,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,25-26,33H,6-7,23-24,27-28H2,1-5H3.
What are the key properties of [1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate?
[1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate has a molecular weight of 651.80 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4,5-trimethoxybenzoyl)-4-tritylpiperazin-2-yl]methyl N,N-diethylcarbamate is sourced from PubChem (CID 11181328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).