2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid

C31H36N2O6 — CID 46102712

IUPAC2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCCOC(=O)c1cccc(C(OCCN2CCN(Cc3ccccc3OCC(=O)O)CC2)c2ccccc2)c1
InChIInChI=1S/C31H36N2O6/c1-2-37-31(36)26-13-8-12-25(21-26)30(24-9-4-3-5-10-24)38-20-19-32-15-17-33(18-16-32)22-27-11-6-7-14-28(27)39-23-29(34)35/h3-14,21,30H,2,15-20,22-23H2,1H3,(H,34,35)
InChIKeyNZRJGTLGMLLDDT-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.25
Rot. Bonds13

About 2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid

2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 46102712) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID46102712
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCCOC(=O)c1cccc(C(OCCN2CCN(Cc3ccccc3OCC(=O)O)CC2)c2ccccc2)c1
InChIInChI=1S/C31H36N2O6/c1-2-37-31(36)26-13-8-12-25(21-26)30(24-9-4-3-5-10-24)38-20-19-32-15-17-33(18-16-32)22-27-11-6-7-14-28(27)39-23-29(34)35/h3-14,21,30H,2,15-20,22-23H2,1H3,(H,34,35)
InChIKeyNZRJGTLGMLLDDT-UHFFFAOYSA-N
XLogP4.25
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[(3-{[4-(2-Phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)methoxy]benzamide
CID 11670314
2-[2-(3-{[4-(2-Phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)ethoxy]benzamide
CID 25218493
1-(2-(3-(4-Benzylpiperazin-1-yl)-2-hydroxypropoxy)phenyl)-3-phenylpropan-1-one
CID 9846979
2-(2-((4-Benzoylpiperazin-1-yl)methyl)-4-(trifluoromethyl)phenoxy)acetic acid
CID 11539052
1-(2-{3-[4-(Diphenylmethyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)ethanone
CID 2967872
1-(4-Benzoyl-1-piperazinyl)-3-(mesityloxy)-2-propanol ethanedioate (salt)
CID 2975104
(4-{2-[2-(4-Benzyl-1-piperazinyl)ethoxy]ethoxy}phenyl)(phenyl)methanone oxalate
CID 2977648
1-{2-[2-(4-Benzyl-1-piperazinyl)ethoxy]phenyl}-1-propanone oxalate
CID 2977848
1-(2-(3-(4-Benzoylpiperazin-1-yl)-2-hydroxypropoxy)phenyl)-3-phenylpropan-1-one
CID 44421022
[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 4963750
4-[3-(4-Benzoyl-piperazin-1-yl)-2-hydroxy-propoxy]-benzoic acid propyl ester
CID 6602938
Methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate
CID 2876823

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid (CID 46102712) is 2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid is CCOC(=O)c1cccc(C(OCCN2CCN(Cc3ccccc3OCC(=O)O)CC2)c2ccccc2)c1.
What is the InChIKey of 2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is NZRJGTLGMLLDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-2-37-31(36)26-13-8-12-25(21-26)30(24-9-4-3-5-10-24)38-20-19-32-15-17-33(18-16-32)22-27-11-6-7-14-28(27)39-23-29(34)35/h3-14,21,30H,2,15-20,22-23H2,1H3,(H,34,35).
What are the key properties of 2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 532.64 g/mol, XLogP of 4.25, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-[(3-ethoxycarbonylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 46102712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).