3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid

C23H30N2O4 — CID 3046252

IUPAC3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
SMILESCOc1ccccc1C(OCCN1CCN(CCC(=O)O)CC1)c1ccccc1
InChIInChI=1S/C23H30N2O4/c1-28-21-10-6-5-9-20(21)23(19-7-3-2-4-8-19)29-18-17-25-15-13-24(14-16-25)12-11-22(26)27/h2-10,23H,11-18H2,1H3,(H,26,27)
InChIKeyRFBAKEBPKRUCSW-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.89
Rot. Bonds10

About 3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid

3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid (PubChem CID 3046252) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
PubChem CID3046252
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
SMILESCOc1ccccc1C(OCCN1CCN(CCC(=O)O)CC1)c1ccccc1
InChIInChI=1S/C23H30N2O4/c1-28-21-10-6-5-9-20(21)23(19-7-3-2-4-8-19)29-18-17-25-15-13-24(14-16-25)12-11-22(26)27/h2-10,23H,11-18H2,1H3,(H,26,27)
InChIKeyRFBAKEBPKRUCSW-UHFFFAOYSA-N
XLogP2.89
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046260
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
CID 21152175
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313
(2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propan-2-ol
CID 10338239
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 12017337
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane
CID 91244751
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
3-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]propanoic acid
CID 119921488
1-(2-benzhydryloxyethyl)-4-(3-phenylbut-3-enyl)piperazine
CID 24825327
1-[1-(2-benzhydryloxyethyl)piperidin-4-yl]ethanol
CID 111114119
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 104818946

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid (CID 3046252) is 3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid is COc1ccccc1C(OCCN1CCN(CCC(=O)O)CC1)c1ccccc1.
What is the InChIKey of 3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is RFBAKEBPKRUCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-28-21-10-6-5-9-20(21)23(19-7-3-2-4-8-19)29-18-17-25-15-13-24(14-16-25)12-11-22(26)27/h2-10,23H,11-18H2,1H3,(H,26,27).
What are the key properties of 3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 398.50 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 3046252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).