benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate

C20H22N4O3 — CID 54034171

IUPACbenzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H22N4O3/c21-19(22)17-8-6-15(7-9-17)12-23-10-11-24(13-18(23)25)20(26)27-14-16-4-2-1-3-5-16/h1-9H,10-14H2,(H3,21,22)
InChIKeyLHSPRACKEIUMJV-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.95
Rot. Bonds5

About benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate

benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 54034171) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate
PubChem CID54034171
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namebenzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H22N4O3/c21-19(22)17-8-6-15(7-9-17)12-23-10-11-24(13-18(23)25)20(26)27-14-16-4-2-1-3-5-16/h1-9H,10-14H2,(H3,21,22)
InChIKeyLHSPRACKEIUMJV-UHFFFAOYSA-N
XLogP1.95
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate (CID 54034171) is benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate is [H]/N=C(\N)c1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2=O)cc1.
What is the InChIKey of benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is LHSPRACKEIUMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c21-19(22)17-8-6-15(7-9-17)12-23-10-11-24(13-18(23)25)20(26)27-14-16-4-2-1-3-5-16/h1-9H,10-14H2,(H3,21,22).
What are the key properties of benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate?
benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-carbamimidoylphenyl)methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 54034171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).