2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride

C18H24ClN5O4 — CID 67690391

IUPAC2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)C(=O)C2=O)cc1
InChIInChI=1S/C18H23N5O4.ClH/c19-16(20)12-1-3-13(4-2-12)22-9-10-23(18(27)17(22)26)14-5-7-21(8-6-14)11-15(24)25;/h1-4,14H,5-11H2,(H3,19,20)(H,24,25);1H
InChIKeyDDOPTPIQENUCRP-UHFFFAOYSA-N
MW409.87 g/mol
LogP0.12
Rot. Bonds5

About 2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride

2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride (PubChem CID 67690391) has the molecular formula C18H24ClN5O4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride
PubChem CID67690391
Molecular FormulaC18H24ClN5O4
Molecular Weight409.87 g/mol
Exact Mass409.15
IUPAC Name2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)C(=O)C2=O)cc1
InChIInChI=1S/C18H23N5O4.ClH/c19-16(20)12-1-3-13(4-2-12)22-9-10-23(18(27)17(22)26)14-5-7-21(8-6-14)11-15(24)25;/h1-4,14H,5-11H2,(H3,19,20)(H,24,25);1H
InChIKeyDDOPTPIQENUCRP-UHFFFAOYSA-N
XLogP0.12
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
CID 70260191
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
CID 15035961
3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18321664
3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride
CID 67690311
2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 18407612
3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid
CID 22975608

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride (CID 67690391) is 2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)C(=O)C2=O)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride?
The InChIKey is DDOPTPIQENUCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4.ClH/c19-16(20)12-1-3-13(4-2-12)22-9-10-23(18(27)17(22)26)14-5-7-21(8-6-14)11-15(24)25;/h1-4,14H,5-11H2,(H3,19,20)(H,24,25);1H.
What are the key properties of 2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride?
2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride has a molecular weight of 409.87 g/mol, XLogP of 0.12, 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)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 67690391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).