propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate

C22H26N4O3 — CID 70043149

IUPACpropan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)OC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-15(2)29-20(27)12-5-16-3-8-18(9-4-16)25-13-14-26(22(25)28)19-10-6-17(7-11-19)21(23)24/h3-4,6-11,15H,5,12-14H2,1-2H3,(H3,23,24)
InChIKeyDKWYVJQOCFGPRS-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.30
Rot. Bonds7

About propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate

propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate (PubChem CID 70043149) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
PubChem CID70043149
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namepropan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)OC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-15(2)29-20(27)12-5-16-3-8-18(9-4-16)25-13-14-26(22(25)28)19-10-6-17(7-11-19)21(23)24/h3-4,6-11,15H,5,12-14H2,1-2H3,(H3,23,24)
InChIKeyDKWYVJQOCFGPRS-UHFFFAOYSA-N
XLogP3.30
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.30
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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Related Compounds

methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-fluorophenyl]propanoate
CID 22098302
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate
CID 22098543
propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
CID 70076548
methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 22098708
methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
CID 22098614
methyl 3-[4-[3-[4-[N-(2-methylpropanoyl)carbamimidoyl]phenyl]-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 152747057
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate
CID 18943465
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 139631324

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
The IUPAC name of propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate (CID 70043149) is propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate.
What is the SMILES notation for propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
The canonical SMILES for propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate is [H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)OC(C)C)cc3)C2=O)cc1.
What is the InChIKey of propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
The InChIKey is DKWYVJQOCFGPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15(2)29-20(27)12-5-16-3-8-18(9-4-16)25-13-14-26(22(25)28)19-10-6-17(7-11-19)21(23)24/h3-4,6-11,15H,5,12-14H2,1-2H3,(H3,23,24).
What are the key properties of propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate has a molecular weight of 394.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate is sourced from PubChem (CID 70043149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).