4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid

C15H22N2O3 — CID 118040700

IUPAC4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
SMILESCC(C)Oc1ccc(CN2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C15H22N2O3/c1-12(2)20-14-5-3-13(4-6-14)11-16-7-9-17(10-8-16)15(18)19/h3-6,12H,7-11H2,1-2H3,(H,18,19)
InChIKeyYIZWPKDFUPYGLE-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.27
Rot. Bonds4

About 4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid

4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 118040700) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
PubChem CID118040700
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
SMILESCC(C)Oc1ccc(CN2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C15H22N2O3/c1-12(2)20-14-5-3-13(4-6-14)11-16-7-9-17(10-8-16)15(18)19/h3-6,12H,7-11H2,1-2H3,(H,18,19)
InChIKeyYIZWPKDFUPYGLE-UHFFFAOYSA-N
XLogP2.27
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
CID 170978699
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-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 67327205
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 150931787
4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 70944767
1-(4-benzylpiperazin-1-yl)-2-(4-ethylphenoxy)butan-1-one
CID 132654804
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 38097965
(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid
CID 99952667
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 108989994
2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55606778
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid (CID 118040700) is 4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid is CC(C)Oc1ccc(CN2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is YIZWPKDFUPYGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12(2)20-14-5-3-13(4-6-14)11-16-7-9-17(10-8-16)15(18)19/h3-6,12H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid?
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118040700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).