1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea

C34H42N4O9 — CID 3013156

IUPAC1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(CNC(=O)Nc3c(C)cccc3C)C2)cc(OC)c1OC
InChIInChI=1S/C34H42N4O9/c1-20-10-9-11-21(2)29(20)36-34(41)35-18-24-19-37(32(39)22-14-25(42-3)30(46-7)26(15-22)43-4)12-13-38(24)33(40)23-16-27(44-5)31(47-8)28(17-23)45-6/h9-11,14-17,24H,12-13,18-19H2,1-8H3,(H2,35,36,41)
InChIKeyKWPVNQRLSINHKT-UHFFFAOYSA-N
MW650.73 g/mol
LogP4.14
Rot. Bonds11

About 1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea

1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea (PubChem CID 3013156) has the molecular formula C34H42N4O9 and a molecular weight of 650.73 g/mol. Its IUPAC name is 1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
PubChem CID3013156
Molecular FormulaC34H42N4O9
Molecular Weight650.73 g/mol
Exact Mass650.30
IUPAC Name1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(CNC(=O)Nc3c(C)cccc3C)C2)cc(OC)c1OC
InChIInChI=1S/C34H42N4O9/c1-20-10-9-11-21(2)29(20)36-34(41)35-18-24-19-37(32(39)22-14-25(42-3)30(46-7)26(15-22)43-4)12-13-38(24)33(40)23-16-27(44-5)31(47-8)28(17-23)45-6/h9-11,14-17,24H,12-13,18-19H2,1-8H3,(H2,35,36,41)
InChIKeyKWPVNQRLSINHKT-UHFFFAOYSA-N
XLogP4.14
TPSA137.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.73
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
[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-(3-methylbutan-2-yl)carbamate
CID 10077575
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate
CID 10461497
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55476509
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 27850794
[3-(methylamino)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 81469626
N-(2,6-dimethylphenyl)-2-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]acetamide
CID 27850735
(4-benzyl-3-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110657793

Frequently Asked Questions

What is the IUPAC name of 1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea (CID 3013156) is 1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea is COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(CNC(=O)Nc3c(C)cccc3C)C2)cc(OC)c1OC.
What is the InChIKey of 1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea?
The InChIKey is KWPVNQRLSINHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O9/c1-20-10-9-11-21(2)29(20)36-34(41)35-18-24-19-37(32(39)22-14-25(42-3)30(46-7)26(15-22)43-4)12-13-38(24)33(40)23-16-27(44-5)31(47-8)28(17-23)45-6/h9-11,14-17,24H,12-13,18-19H2,1-8H3,(H2,35,36,41).
What are the key properties of 1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea?
1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 650.73 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 3013156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).