3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid

C17H25N3O3 — CID 119912257

IUPAC3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid
SMILESCC(C(=O)N1CCN(c2ccccc2)CC1)N(C)CCC(=O)O
InChIInChI=1S/C17H25N3O3/c1-14(18(2)9-8-16(21)22)17(23)20-12-10-19(11-13-20)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,21,22)
InChIKeyHUHVGVIDUCHDHN-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.13
Rot. Bonds6

About 3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid

3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid (PubChem CID 119912257) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid
PubChem CID119912257
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid
SMILESCC(C(=O)N1CCN(c2ccccc2)CC1)N(C)CCC(=O)O
InChIInChI=1S/C17H25N3O3/c1-14(18(2)9-8-16(21)22)17(23)20-12-10-19(11-13-20)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,21,22)
InChIKeyHUHVGVIDUCHDHN-UHFFFAOYSA-N
XLogP1.13
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 40954300
(2S)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 94182259
3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911103
N-(3-methoxypropyl)-2-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]acetamide
CID 51261324
1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
CID 110348022
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 79195732
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119826867
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
(2R)-2-[benzyl(methyl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 32727669
N-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 2558168
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
N-methyl-N,4-diphenylpiperazine-1-carboxamide
CID 890140

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid (CID 119912257) is 3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid is CC(C(=O)N1CCN(c2ccccc2)CC1)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid?
The InChIKey is HUHVGVIDUCHDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-14(18(2)9-8-16(21)22)17(23)20-12-10-19(11-13-20)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,21,22).
What are the key properties of 3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid?
3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid has a molecular weight of 319.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 119912257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).