2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid

C20H32N2O3 — CID 112540231

IUPAC2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid
SMILESCCCN1CCN(C(C(=O)O)c2ccc(OCC(C)C)cc2)C(C)C1
InChIInChI=1S/C20H32N2O3/c1-5-10-21-11-12-22(16(4)13-21)19(20(23)24)17-6-8-18(9-7-17)25-14-15(2)3/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,23,24)
InChIKeyDCVJODAKGRDZBA-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.26
Rot. Bonds8

About 2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid

2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid (PubChem CID 112540231) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid
PubChem CID112540231
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid
SMILESCCCN1CCN(C(C(=O)O)c2ccc(OCC(C)C)cc2)C(C)C1
InChIInChI=1S/C20H32N2O3/c1-5-10-21-11-12-22(16(4)13-21)19(20(23)24)17-6-8-18(9-7-17)25-14-15(2)3/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,23,24)
InChIKeyDCVJODAKGRDZBA-UHFFFAOYSA-N
XLogP3.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-4-propylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 83980212
2-(2,4-dimethylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetic acid
CID 83978717
2-(2-ethoxyphenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83979097
2-[4-(2-methylpropoxy)phenyl]-2-(4-propylpiperazin-1-yl)acetonitrile
CID 112540245
2-(2,6-dichlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetic acid
CID 83977850
2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid
CID 114087291
3-(3-methylpiperidin-1-yl)-1-[4-(2-methylpropoxy)phenyl]propan-1-one
CID 82050418
2-[4-(dimethylamino)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)ethanol
CID 112539318
2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 170825217
2-(3-chloro-4-ethoxyphenyl)-2-(2-methyl-4-propylpiperazin-1-yl)ethanol
CID 112540365
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid (CID 112540231) is 2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid is CCCN1CCN(C(C(=O)O)c2ccc(OCC(C)C)cc2)C(C)C1.
What is the InChIKey of 2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid?
The InChIKey is DCVJODAKGRDZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-5-10-21-11-12-22(16(4)13-21)19(20(23)24)17-6-8-18(9-7-17)25-14-15(2)3/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,23,24).
What are the key properties of 2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid?
2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid has a molecular weight of 348.49 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxy)phenyl]-2-(2-methyl-4-propylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 112540231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).