methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride

C20H25Cl2N5O3 — CID 22098614

IUPACmethyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CC(N)C(=O)OC)cc3)C2=O)cc1
InChIInChI=1S/C20H23N5O3.2ClH/c1-28-19(26)17(21)12-13-2-6-15(7-3-13)24-10-11-25(20(24)27)16-8-4-14(5-9-16)18(22)23;;/h2-9,17H,10-12,21H2,1H3,(H3,22,23);2*1H
InChIKeyUXNZYYQUOWDSMG-UHFFFAOYSA-N
MW454.36 g/mol
LogP2.30
Rot. Bonds6

About methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride

methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride (PubChem CID 22098614) has the molecular formula C20H25Cl2N5O3 and a molecular weight of 454.36 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
PubChem CID22098614
Molecular FormulaC20H25Cl2N5O3
Molecular Weight454.36 g/mol
Exact Mass453.13
IUPAC Namemethyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CC(N)C(=O)OC)cc3)C2=O)cc1
InChIInChI=1S/C20H23N5O3.2ClH/c1-28-19(26)17(21)12-13-2-6-15(7-3-13)24-10-11-25(20(24)27)16-8-4-14(5-9-16)18(22)23;;/h2-9,17H,10-12,21H2,1H3,(H3,22,23);2*1H
InChIKeyUXNZYYQUOWDSMG-UHFFFAOYSA-N
XLogP2.30
TPSA125.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
CID 18176781
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
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
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 22098708
2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid
CID 18989509
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 139631324
3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride?
The IUPAC name of methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride (CID 22098614) is methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride.
What is the SMILES notation for methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride?
The canonical SMILES for methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CC(N)C(=O)OC)cc3)C2=O)cc1.
What is the InChIKey of methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride?
The InChIKey is UXNZYYQUOWDSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3.2ClH/c1-28-19(26)17(21)12-13-2-6-15(7-3-13)24-10-11-25(20(24)27)16-8-4-14(5-9-16)18(22)23;;/h2-9,17H,10-12,21H2,1H3,(H3,22,23);2*1H.
What are the key properties of methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride?
methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride has a molecular weight of 454.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride is sourced from PubChem (CID 22098614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).