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

C26H29N4O2+ — CID 10434622

IUPAC2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CC[N+](CC(=O)O)(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H28N4O2/c27-26(28)23-8-6-21(7-9-23)22-10-12-24(13-11-22)29-14-16-30(17-15-29,19-25(31)32)18-20-4-2-1-3-5-20/h1-13H,14-19H2,(H3-,27,28,31,32)/p+1
InChIKeyZDWGVCBHRIUPDY-UHFFFAOYSA-O
MW429.54 g/mol
LogP3.56
Rot. Bonds7

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

2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid (PubChem CID 10434622) has the molecular formula C26H29N4O2+ and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid
PubChem CID10434622
Molecular FormulaC26H29N4O2+
Molecular Weight429.54 g/mol
Exact Mass429.23
IUPAC Name2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CC[N+](CC(=O)O)(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H28N4O2/c27-26(28)23-8-6-21(7-9-23)22-10-12-24(13-11-22)29-14-16-30(17-15-29,19-25(31)32)18-20-4-2-1-3-5-20/h1-13H,14-19H2,(H3-,27,28,31,32)/p+1
InChIKeyZDWGVCBHRIUPDY-UHFFFAOYSA-O
XLogP3.56
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.56
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'}, {'alert_name': 'quaternary_nitrogen_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-[4-[4-(4-Carbamimidoylphenyl)phenyl]piperazin-1-yl]acetic acid
CID 10449799
2-[4-[1-(4-Carbamimidoylphenyl)piperidin-4-yl]piperazin-1-yl]acetic acid
CID 10246983
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
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
Methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate
CID 57066053
2-[4-[4-(4-Carbamimidoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 67834697
2-[4-[4-(4-Carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 70058146

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid (CID 10434622) is 2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(N3CC[N+](CC(=O)O)(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid?
The InChIKey is ZDWGVCBHRIUPDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N4O2/c27-26(28)23-8-6-21(7-9-23)22-10-12-24(13-11-22)29-14-16-30(17-15-29,19-25(31)32)18-20-4-2-1-3-5-20/h1-13H,14-19H2,(H3-,27,28,31,32)/p+1.
What are the key properties of 2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid?
2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid has a molecular weight of 429.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-[4-(4-carbamimidoylphenyl)phenyl]piperazin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 10434622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).