2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid

C19H20N4O3 — CID 15035961

IUPAC2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCCN(CC(=O)O)C3=O)cc2)cc1
InChIInChI=1S/C19H20N4O3/c20-18(21)15-4-2-13(3-5-15)14-6-8-16(9-7-14)23-11-1-10-22(19(23)26)12-17(24)25/h2-9H,1,10-12H2,(H3,20,21)(H,24,25)
InChIKeyISROCMMZZPIUCB-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.35
Rot. Bonds5

About 2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid

2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid (PubChem CID 15035961) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
PubChem CID15035961
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCCN(CC(=O)O)C3=O)cc2)cc1
InChIInChI=1S/C19H20N4O3/c20-18(21)15-4-2-13(3-5-15)14-6-8-16(9-7-14)23-11-1-10-22(19(23)26)12-17(24)25/h2-9H,1,10-12H2,(H3,20,21)(H,24,25)
InChIKeyISROCMMZZPIUCB-UHFFFAOYSA-N
XLogP2.35
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.35
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'}

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Related Compounds

3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483
2-(2-oxo-3-phenyl-1,3-diazinan-1-yl)acetic acid
CID 43831623
3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 22098578
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid
CID 70061302
2-[4-[4-(4-carbamimidoylphenyl)-2,3-dioxopiperazin-1-yl]piperidin-1-yl]acetic acid;hydrochloride
CID 67690391
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid
CID 23215178
3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18321664
2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid
CID 18989509
3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid
CID 19433667
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid (CID 15035961) is 2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(N3CCCN(CC(=O)O)C3=O)cc2)cc1.
What is the InChIKey of 2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid?
The InChIKey is ISROCMMZZPIUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c20-18(21)15-4-2-13(3-5-15)14-6-8-16(9-7-14)23-11-1-10-22(19(23)26)12-17(24)25/h2-9H,1,10-12H2,(H3,20,21)(H,24,25).
What are the key properties of 2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid?
2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid has a molecular weight of 352.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid is sourced from PubChem (CID 15035961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).