(2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid

C20H28N4O3 — CID 97208224

IUPAC(2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid
SMILESCCCOc1cccc([C@@H](C(=O)O)N2CCN(Cc3nccn3C)CC2)c1
InChIInChI=1S/C20H28N4O3/c1-3-13-27-17-6-4-5-16(14-17)19(20(25)26)24-11-9-23(10-12-24)15-18-21-7-8-22(18)2/h4-8,14,19H,3,9-13,15H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyIMAYRPDORMCMIT-IBGZPJMESA-N
MW372.47 g/mol
LogP2.15
Rot. Bonds8

About (2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid

(2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid (PubChem CID 97208224) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid
PubChem CID97208224
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid
SMILESCCCOc1cccc([C@@H](C(=O)O)N2CCN(Cc3nccn3C)CC2)c1
InChIInChI=1S/C20H28N4O3/c1-3-13-27-17-6-4-5-16(14-17)19(20(25)26)24-11-9-23(10-12-24)15-18-21-7-8-22(18)2/h4-8,14,19H,3,9-13,15H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyIMAYRPDORMCMIT-IBGZPJMESA-N
XLogP2.15
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72916964
2-(1-methylimidazol-2-yl)-1-(3-propoxyphenyl)ethanamine
CID 105011417
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 56778681
2-(3-propoxyphenyl)butanoic acid
CID 54432962
2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 95286898
2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 83979811
(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 95273427
(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
CID 125467992
(2S)-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 95314172
2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid
CID 83978656
1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95311644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid?
The IUPAC name of (2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid (CID 97208224) is (2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid is CCCOc1cccc([C@@H](C(=O)O)N2CCN(Cc3nccn3C)CC2)c1.
What is the InChIKey of (2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid?
The InChIKey is IMAYRPDORMCMIT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-13-27-17-6-4-5-16(14-17)19(20(25)26)24-11-9-23(10-12-24)15-18-21-7-8-22(18)2/h4-8,14,19H,3,9-13,15H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid?
(2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid has a molecular weight of 372.47 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(3-propoxyphenyl)acetic acid is sourced from PubChem (CID 97208224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).