2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride

C18H30Cl3N5O2 — CID 16759148

IUPAC2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1
InChIInChI=1S/C18H27N5O2.3ClH/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25;;;/h1-4,16H,5-13H2,(H3,19,20)(H,24,25);3*1H
InChIKeyYKRNPHOBDOUQTG-UHFFFAOYSA-N
MW454.83 g/mol
LogP1.91
Rot. Bonds5

About 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride

2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride (PubChem CID 16759148) has the molecular formula C18H30Cl3N5O2 and a molecular weight of 454.83 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride
PubChem CID16759148
Molecular FormulaC18H30Cl3N5O2
Molecular Weight454.83 g/mol
Exact Mass453.15
IUPAC Name2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1
InChIInChI=1S/C18H27N5O2.3ClH/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25;;;/h1-4,16H,5-13H2,(H3,19,20)(H,24,25);3*1H
InChIKeyYKRNPHOBDOUQTG-UHFFFAOYSA-N
XLogP1.91
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.83
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[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-[9-(4-Carbamimidoyl-phenyl)-3,9-diaza-spiro[5.5]undec-3-yl]-propionic acid
CID 44459361
(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid
CID 9950809
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
4-Amidinophenylglycine
CID 22039938
Methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)piperidin-1-yl]acetate
CID 57066053
2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
CID 67833929

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride (CID 16759148) is 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride?
The InChIKey is YKRNPHOBDOUQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.3ClH/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25;;;/h1-4,16H,5-13H2,(H3,19,20)(H,24,25);3*1H.
What are the key properties of 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride?
2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride has a molecular weight of 454.83 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochloride is sourced from PubChem (CID 16759148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).