2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid

C16H22N4O3 — CID 18989509

IUPAC2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(C(C(=O)O)C(C)(C)C)C2=O)cc1
InChIInChI=1S/C16H22N4O3/c1-16(2,3)12(14(21)22)20-9-8-19(15(20)23)11-6-4-10(5-7-11)13(17)18/h4-7,12H,8-9H2,1-3H3,(H3,17,18)(H,21,22)
InChIKeyWSFXWCBEJCYEEY-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.71
Rot. Bonds4

About 2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid

2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 18989509) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID18989509
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(C(C(=O)O)C(C)(C)C)C2=O)cc1
InChIInChI=1S/C16H22N4O3/c1-16(2,3)12(14(21)22)20-9-8-19(15(20)23)11-6-4-10(5-7-11)13(17)18/h4-7,12H,8-9H2,1-3H3,(H3,17,18)(H,21,22)
InChIKeyWSFXWCBEJCYEEY-UHFFFAOYSA-N
XLogP1.71
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.71
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

methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
CID 22098614
3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
CID 15035961
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 22098578
3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid
CID 154154129
1-[4-(2-hydroxypropan-2-yl)phenyl]-3-propan-2-ylimidazolidin-2-one
CID 117410785
3-methyl-3-[4-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanoic acid
CID 117489746
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate
CID 22098543
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-fluorophenyl]propanoate
CID 22098302

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid (CID 18989509) is 2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid is [H]/N=C(\N)c1ccc(N2CCN(C(C(=O)O)C(C)(C)C)C2=O)cc1.
What is the InChIKey of 2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is WSFXWCBEJCYEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-16(2,3)12(14(21)22)20-9-8-19(15(20)23)11-6-4-10(5-7-11)13(17)18/h4-7,12H,8-9H2,1-3H3,(H3,17,18)(H,21,22).
What are the key properties of 2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid?
2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 318.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 18989509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).