2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid

C18H25N5O3 — CID 10383845

IUPAC2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2=O)cc1
InChIInChI=1S/C18H25N5O3/c19-18(20)13-1-3-15(4-2-13)23-10-9-22(11-16(23)24)14-5-7-21(8-6-14)12-17(25)26/h1-4,14H,5-12H2,(H3,19,20)(H,25,26)
InChIKeyXMSBSOCYVFXCJP-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.17
Rot. Bonds5

About 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid

2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid (PubChem CID 10383845) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid
PubChem CID10383845
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2=O)cc1
InChIInChI=1S/C18H25N5O3/c19-18(20)13-1-3-15(4-2-13)23-10-9-22(11-16(23)24)14-5-7-21(8-6-14)12-17(25)26/h1-4,14H,5-12H2,(H3,19,20)(H,25,26)
InChIKeyXMSBSOCYVFXCJP-UHFFFAOYSA-N
XLogP0.17
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.17
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
GR 144053 trihydrochloride
CID 16759148
ethyl 2-[4-[[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 44317727
4-(4-(4-(Aminoiminomethyl)phenyl)-1-piperazinyl)-1-piperidineacetic acid hydrochloride
CID 173613
2-[4-[[(5R)-3-[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 44317730
tert-butyl 2-[4-[[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 44317855

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid (CID 10383845) is 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2=O)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid?
The InChIKey is XMSBSOCYVFXCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c19-18(20)13-1-3-15(4-2-13)23-10-9-22(11-16(23)24)14-5-7-21(8-6-14)12-17(25)26/h1-4,14H,5-12H2,(H3,19,20)(H,25,26).
What are the key properties of 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid?
2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid has a molecular weight of 359.43 g/mol, XLogP of 0.17, 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)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 10383845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).