methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate

C26H34N2O4 — CID 143091664

IUPACmethyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CN(C)CCN1C(=O)c1ccc(C(C)(C)C)c(OC)c1
InChIInChI=1S/C26H34N2O4/c1-25(2,3)21-13-12-20(16-22(21)31-5)23(29)28-15-14-27(4)18-26(28,24(30)32-6)17-19-10-8-7-9-11-19/h7-13,16H,14-15,17-18H2,1-6H3
InChIKeyIZPQVRRRNDTBAO-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate

methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate (PubChem CID 143091664) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate
PubChem CID143091664
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Namemethyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CN(C)CCN1C(=O)c1ccc(C(C)(C)C)c(OC)c1
InChIInChI=1S/C26H34N2O4/c1-25(2,3)21-13-12-20(16-22(21)31-5)23(29)28-15-14-27(4)18-26(28,24(30)32-6)17-19-10-8-7-9-11-19/h7-13,16H,14-15,17-18H2,1-6H3
InChIKeyIZPQVRRRNDTBAO-UHFFFAOYSA-N
XLogP3.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate
CID 142960066
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid
CID 11213262
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3H-isoindole-1-carboxylic acid
CID 11362754
2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid
CID 11385560
1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid
CID 11408162
1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid
CID 11283331
2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 90908881
(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10414829
[(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
CID 69143263
4-tert-butyl-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 155022118
[(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
CID 69143242
benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate
CID 90922899

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate?
The IUPAC name of methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate (CID 143091664) is methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate.
What is the SMILES notation for methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate?
The canonical SMILES for methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate is COC(=O)C1(Cc2ccccc2)CN(C)CCN1C(=O)c1ccc(C(C)(C)C)c(OC)c1.
What is the InChIKey of methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate?
The InChIKey is IZPQVRRRNDTBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-25(2,3)21-13-12-20(16-22(21)31-5)23(29)28-15-14-27(4)18-26(28,24(30)32-6)17-19-10-8-7-9-11-19/h7-13,16H,14-15,17-18H2,1-6H3.
What are the key properties of methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate?
methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate is sourced from PubChem (CID 143091664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).