2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid

C19H22N4O2 — CID 10449799

IUPAC2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CC(=O)O)CC3)cc2)cc1
InChIInChI=1S/C19H22N4O2/c20-19(21)16-3-1-14(2-4-16)15-5-7-17(8-6-15)23-11-9-22(10-12-23)13-18(24)25/h1-8H,9-13H2,(H3,20,21)(H,24,25)
InChIKeyOSUJYDBLUXTXMD-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.84
Rot. Bonds5

About 2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid

2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid (PubChem CID 10449799) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid
PubChem CID10449799
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CC(=O)O)CC3)cc2)cc1
InChIInChI=1S/C19H22N4O2/c20-19(21)16-3-1-14(2-4-16)15-5-7-17(8-6-15)23-11-9-22(10-12-23)13-18(24)25/h1-8H,9-13H2,(H3,20,21)(H,24,25)
InChIKeyOSUJYDBLUXTXMD-UHFFFAOYSA-N
XLogP1.84
TPSA93.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

GR 144053
CID 173614
2-[4-[1-(4-Carbamimidoylphenyl)piperidin-4-yl]piperidin-1-yl]acetic acid
CID 10337581
2-[1-Benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid
CID 10434622
2-[4-[1-(4-Carbamimidoylphenyl)piperidin-4-yl]piperazin-1-yl]acetic acid
CID 10246983
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]phenyl]acetic acid
CID 44285420
3-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]phenyl]propanoic acid
CID 44285470
2-[4-[[4-(4-Carbamimidoylphenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 44285487
2-[4-[4-[(4-Carbamimidoylphenyl)methyl]piperazin-1-yl]phenyl]acetic acid
CID 44285443
GR 144053 trihydrochloride
CID 16759148
4-(4-(4-(Aminoiminomethyl)phenyl)-1-piperazinyl)-1-piperidineacetic acid hydrochloride
CID 173613
2-[4-[4-(4-Carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid
CID 10383845
2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 21217942

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid (CID 10449799) is 2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CC(=O)O)CC3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid?
The InChIKey is OSUJYDBLUXTXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c20-19(21)16-3-1-14(2-4-16)15-5-7-17(8-6-15)23-11-9-22(10-12-23)13-18(24)25/h1-8H,9-13H2,(H3,20,21)(H,24,25).
What are the key properties of 2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid?
2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid has a molecular weight of 338.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 10449799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).