4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid

C20H30N2O5 — CID 68843420

IUPAC4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid
SMILESCOC(=O)Cc1ccc(OCCC(C)C)c(CN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C20H30N2O5/c1-15(2)6-11-27-18-5-4-16(13-19(23)26-3)12-17(18)14-21-7-9-22(10-8-21)20(24)25/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,24,25)
InChIKeySEZCRPYCJOFYKF-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.62
Rot. Bonds8

About 4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid

4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 68843420) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID68843420
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid
SMILESCOC(=O)Cc1ccc(OCCC(C)C)c(CN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C20H30N2O5/c1-15(2)6-11-27-18-5-4-16(13-19(23)26-3)12-17(18)14-21-7-9-22(10-8-21)20(24)25/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,24,25)
InChIKeySEZCRPYCJOFYKF-UHFFFAOYSA-N
XLogP2.62
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate
CID 68846554
methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate
CID 68843501
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate
CID 68843556
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
4-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113109976
4-[2-[2-ethyl-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]phenoxy]ethyl]piperazine-1-carboxylic acid
CID 154941459
methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
CID 143592740
3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856517
(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68990230
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
methyl 2-[4-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 71405548
N-methyl-1-[[3-methyl-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxamide
CID 176931156

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid (CID 68843420) is 4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid is COC(=O)Cc1ccc(OCCC(C)C)c(CN2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is SEZCRPYCJOFYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-15(2)6-11-27-18-5-4-16(13-19(23)26-3)12-17(18)14-21-7-9-22(10-8-21)20(24)25/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,24,25).
What are the key properties of 4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid?
4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68843420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).