methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate

C26H35N3O4 — CID 68846554

IUPACmethyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCC(C)C)c(CN2CCN(C(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C26H35N3O4/c1-20(2)11-16-33-24-10-9-21(18-25(30)32-3)17-22(24)19-28-12-14-29(15-13-28)26(31)27-23-7-5-4-6-8-23/h4-10,17,20H,11-16,18-19H2,1-3H3,(H,27,31)
InChIKeyFOFFVSFPTYBXQZ-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.18
Rot. Bonds9

About methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate

methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate (PubChem CID 68846554) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate
PubChem CID68846554
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Namemethyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCC(C)C)c(CN2CCN(C(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C26H35N3O4/c1-20(2)11-16-33-24-10-9-21(18-25(30)32-3)17-22(24)19-28-12-14-29(15-13-28)26(31)27-23-7-5-4-6-8-23/h4-10,17,20H,11-16,18-19H2,1-3H3,(H,27,31)
InChIKeyFOFFVSFPTYBXQZ-UHFFFAOYSA-N
XLogP4.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate with MolForge

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Related Compounds

4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 68843420
methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate
CID 68843501
4-(3-methylbutyl)-N-phenylpiperazine-1-carboxamide
CID 17183789
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate
CID 68843556
3-N-[[2-(3-methylbutoxy)phenyl]methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 60618232
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
4-benzyl-N-(3,4,5-triethoxyphenyl)piperazine-1-carboxamide
CID 108869729
N-(3,4-dipropoxyphenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 55695184
4-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113109976
4-benzyl-N-(3-butan-2-yloxyphenyl)piperazine-1-carboxamide
CID 60582953
4-[(5-chloro-2-methoxyphenyl)methyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 17148906

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate (CID 68846554) is methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate is COC(=O)Cc1ccc(OCCC(C)C)c(CN2CCN(C(=O)Nc3ccccc3)CC2)c1.
What is the InChIKey of methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate?
The InChIKey is FOFFVSFPTYBXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-20(2)11-16-33-24-10-9-21(18-25(30)32-3)17-22(24)19-28-12-14-29(15-13-28)26(31)27-23-7-5-4-6-8-23/h4-10,17,20H,11-16,18-19H2,1-3H3,(H,27,31).
What are the key properties of methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate?
methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate has a molecular weight of 453.58 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 68846554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).