4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid

C17H27N3O2 — CID 117490854

IUPAC4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
SMILESCC(C)N1CCN(c2cccc(C(N)CCC(=O)O)c2)CC1
InChIInChI=1S/C17H27N3O2/c1-13(2)19-8-10-20(11-9-19)15-5-3-4-14(12-15)16(18)6-7-17(21)22/h3-5,12-13,16H,6-11,18H2,1-2H3,(H,21,22)
InChIKeyWKDGCPBKNSLFKI-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.08
Rot. Bonds6

About 4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid

4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid (PubChem CID 117490854) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
PubChem CID117490854
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
SMILESCC(C)N1CCN(c2cccc(C(N)CCC(=O)O)c2)CC1
InChIInChI=1S/C17H27N3O2/c1-13(2)19-8-10-20(11-9-19)15-5-3-4-14(12-15)16(18)6-7-17(21)22/h3-5,12-13,16H,6-11,18H2,1-2H3,(H,21,22)
InChIKeyWKDGCPBKNSLFKI-UHFFFAOYSA-N
XLogP2.08
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
CID 117469350
4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
CID 117323405
3-amino-3-(3-morpholin-4-ylphenyl)propanoic acid
CID 117379221
(2R)-2-amino-N-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]propanamide
CID 120873876
4-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 117410844
1-[3-(azetidin-1-yl)phenyl]-4-propan-2-ylpiperazine
CID 170687978
2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 60989507
4-amino-4-[3-(fluoromethyl)phenyl]butanoic acid
CID 117301395
2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 20993320
4-amino-4-(3-cyclopentylphenyl)butanoic acid
CID 117371345
4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359454

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid (CID 117490854) is 4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid is CC(C)N1CCN(c2cccc(C(N)CCC(=O)O)c2)CC1.
What is the InChIKey of 4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid?
The InChIKey is WKDGCPBKNSLFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13(2)19-8-10-20(11-9-19)15-5-3-4-14(12-15)16(18)6-7-17(21)22/h3-5,12-13,16H,6-11,18H2,1-2H3,(H,21,22).
What are the key properties of 4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid?
4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid has a molecular weight of 305.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 117490854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).