2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid

C12H25N3O2 — CID 114525897

IUPAC2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CCCN(C)C)CC1
InChIInChI=1S/C12H25N3O2/c1-11(12(16)17)15-9-7-14(8-10-15)6-4-5-13(2)3/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyJJYKMBWKWJNBRC-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.03
Rot. Bonds6

About 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid

2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid (PubChem CID 114525897) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid
PubChem CID114525897
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CCCN(C)C)CC1
InChIInChI=1S/C12H25N3O2/c1-11(12(16)17)15-9-7-14(8-10-15)6-4-5-13(2)3/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyJJYKMBWKWJNBRC-UHFFFAOYSA-N
XLogP0.03
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-sec-Butyl-piperazin-1-yl)-acetic acid
CID 2757327
(4-Isopropyl-piperazin-1-yl)-acetic acid
CID 2759512
2-(4-Methylpiperazin-1-yl)propanoic acid dihydrochloride
CID 45791573
2-(4-Ethylpiperazin-1-yl)acetic acid
CID 3163246
N,N-Dipropyl-L-alanine
CID 14274716
Methylethylenediaminetetraacetic acid
CID 9839507
(2R)-4-propylpiperazine-2-carboxylic acid
CID 123581246
(2S)-2-(4-cyclopentylpiperazin-1-yl)butanoic acid
CID 129367844
(4-Dimethylamino-piperidin-1-yl)-acetic acid
CID 43586193
2-[4-(2,2-Difluoroethyl)piperazin-1-yl]propanoic acid
CID 62310286
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62311480
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanoic acid
CID 62968589

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid (CID 114525897) is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(CCCN(C)C)CC1.
What is the InChIKey of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid?
The InChIKey is JJYKMBWKWJNBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-11(12(16)17)15-9-7-14(8-10-15)6-4-5-13(2)3/h11H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid?
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid has a molecular weight of 243.35 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 114525897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).