4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid

C15H20N4O3 — CID 22010102

IUPAC4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C15H20N4O3/c16-14(17)12-4-1-11(2-5-12)3-6-13(20)18-7-9-19(10-8-18)15(21)22/h1-2,4-5H,3,6-10H2,(H3,16,17)(H,21,22)
InChIKeyFOLWKCJQBSMECC-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.73
Rot. Bonds4

About 4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid

4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid (PubChem CID 22010102) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
PubChem CID22010102
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C15H20N4O3/c16-14(17)12-4-1-11(2-5-12)3-6-13(20)18-7-9-19(10-8-18)15(21)22/h1-2,4-5H,3,6-10H2,(H3,16,17)(H,21,22)
InChIKeyFOLWKCJQBSMECC-UHFFFAOYSA-N
XLogP0.73
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
CID 18382226
3-[4-[5-(4-carbamimidoylphenyl)-1-oxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoic acid
CID 10384655
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 57085481
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 162318159
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
5-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]pyridine-2-carboximidamide
CID 159073575

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid (CID 22010102) is 4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid is [H]/N=C(\N)c1ccc(CCC(=O)N2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid?
The InChIKey is FOLWKCJQBSMECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c16-14(17)12-4-1-11(2-5-12)3-6-13(20)18-7-9-19(10-8-18)15(21)22/h1-2,4-5H,3,6-10H2,(H3,16,17)(H,21,22).
What are the key properties of 4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid?
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22010102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).