2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid

C19H27N3O3 — CID 122067296

IUPAC2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CCN1CCN(c2ccccc2)CC1)C1CC1
InChIInChI=1S/C19H27N3O3/c1-15(19(24)25)22(17-7-8-17)18(23)9-10-20-11-13-21(14-12-20)16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H,24,25)
InChIKeyXMYOTUYJFWDMOL-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.66
Rot. Bonds7

About 2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid

2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid (PubChem CID 122067296) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid
PubChem CID122067296
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CCN1CCN(c2ccccc2)CC1)C1CC1
InChIInChI=1S/C19H27N3O3/c1-15(19(24)25)22(17-7-8-17)18(23)9-10-20-11-13-21(14-12-20)16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H,24,25)
InChIKeyXMYOTUYJFWDMOL-UHFFFAOYSA-N
XLogP1.66
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-(4-phenylpiperazin-1-yl)-N-pyrrolidin-3-ylpropanamide
CID 119554014
N-benzyl-N-ethyl-3-(4-phenylpiperazin-1-yl)propanamide
CID 109022884
2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119202169
2-[cyclopropyl-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 122067321
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119437210
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
2-methyl-3-[methyl-(1-phenylpiperidin-4-yl)amino]propanoic acid
CID 106821073
3-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 109027170
2-[cyclopropyl(4-methylpentanoyl)amino]propanoic acid
CID 119202197
(2S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366167
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 167934556

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid (CID 122067296) is 2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)CCN1CCN(c2ccccc2)CC1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid?
The InChIKey is XMYOTUYJFWDMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-15(19(24)25)22(17-7-8-17)18(23)9-10-20-11-13-21(14-12-20)16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H,24,25).
What are the key properties of 2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid?
2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid has a molecular weight of 345.44 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 122067296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).