4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid

C16H25N3O2 — CID 117470899

IUPAC4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
SMILESCN1CCN(Cc2ccc(C(N)CCC(=O)O)cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-18-8-10-19(11-9-18)12-13-2-4-14(5-3-13)15(17)6-7-16(20)21/h2-5,15H,6-12,17H2,1H3,(H,20,21)
InChIKeyOJHIIESXKZKIFS-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.30
Rot. Bonds6

About 4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid

4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid (PubChem CID 117470899) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
PubChem CID117470899
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
SMILESCN1CCN(Cc2ccc(C(N)CCC(=O)O)cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-18-8-10-19(11-9-18)12-13-2-4-14(5-3-13)15(17)6-7-16(20)21/h2-5,15H,6-12,17H2,1H3,(H,20,21)
InChIKeyOJHIIESXKZKIFS-UHFFFAOYSA-N
XLogP1.30
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
CID 117444732
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid
CID 117319626
4-amino-4-[4-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117415418
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359457
4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid
CID 117379638
4-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 117410844
1-methyl-4-[[4-[(2R)-3-methylbutan-2-yl]phenyl]methyl]piperazine
CID 134243219
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid (CID 117470899) is 4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid is CN1CCN(Cc2ccc(C(N)CCC(=O)O)cc2)CC1.
What is the InChIKey of 4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid?
The InChIKey is OJHIIESXKZKIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-18-8-10-19(11-9-18)12-13-2-4-14(5-3-13)15(17)6-7-16(20)21/h2-5,15H,6-12,17H2,1H3,(H,20,21).
What are the key properties of 4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid?
4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid has a molecular weight of 291.40 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 117470899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).