methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate

C18H25N3O5 — CID 72843140

IUPACmethyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate
SMILESCCCCN1CCN(C(=O)Nc2ccc(OCC(=O)OC)cc2)CC1=O
InChIInChI=1S/C18H25N3O5/c1-3-4-9-20-10-11-21(12-16(20)22)18(24)19-14-5-7-15(8-6-14)26-13-17(23)25-2/h5-8H,3-4,9-13H2,1-2H3,(H,19,24)
InChIKeyAXEBFNXPPZTWBI-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.71
Rot. Bonds7

About methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate

methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate (PubChem CID 72843140) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate
PubChem CID72843140
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namemethyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate
SMILESCCCCN1CCN(C(=O)Nc2ccc(OCC(=O)OC)cc2)CC1=O
InChIInChI=1S/C18H25N3O5/c1-3-4-9-20-10-11-21(12-16(20)22)18(24)19-14-5-7-15(8-6-14)26-13-17(23)25-2/h5-8H,3-4,9-13H2,1-2H3,(H,19,24)
InChIKeyAXEBFNXPPZTWBI-UHFFFAOYSA-N
XLogP1.71
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-butoxyphenyl)piperidine-1-carboxamide
CID 3042761
N-(4-bromophenyl)-4-[2-[butyl(methyl)amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50832959
2-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid
CID 70619630
N-(4-fluorophenyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50831344
2-[4-(pyrrolidine-1-carbonylamino)phenoxy]acetic acid
CID 63772208
N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50833014
methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride
CID 119283548
N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561886
N-(4-ethoxyphenyl)-4-formylpiperazine-1-carboxamide
CID 5177300
N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 93072599
4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 93072588
methyl 2-[4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]phenoxy]acetate
CID 55709096

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate (CID 72843140) is methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate is CCCCN1CCN(C(=O)Nc2ccc(OCC(=O)OC)cc2)CC1=O.
What is the InChIKey of methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate?
The InChIKey is AXEBFNXPPZTWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-3-4-9-20-10-11-21(12-16(20)22)18(24)19-14-5-7-15(8-6-14)26-13-17(23)25-2/h5-8H,3-4,9-13H2,1-2H3,(H,19,24).
What are the key properties of methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate?
methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate has a molecular weight of 363.41 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy]acetate is sourced from PubChem (CID 72843140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).