methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide

C20H25IN4O4 — CID 111913265

IUPACmethyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)NC1CC(=O)N(c2ccccc2)C1.I
InChIInChI=1S/C20H24N4O4.HI/c1-13-17(19(26)27-3)10-16(28-13)11-22-20(21-2)23-14-9-18(25)24(12-14)15-7-5-4-6-8-15;/h4-8,10,14H,9,11-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyLZISCLDTEYMPBU-UHFFFAOYSA-N
MW512.35 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide

methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide (PubChem CID 111913265) has the molecular formula C20H25IN4O4 and a molecular weight of 512.35 g/mol. Its IUPAC name is methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
PubChem CID111913265
Molecular FormulaC20H25IN4O4
Molecular Weight512.35 g/mol
Exact Mass512.09
IUPAC Namemethyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)NC1CC(=O)N(c2ccccc2)C1.I
InChIInChI=1S/C20H24N4O4.HI/c1-13-17(19(26)27-3)10-16(28-13)11-22-20(21-2)23-14-9-18(25)24(12-14)15-7-5-4-6-8-15;/h4-8,10,14H,9,11-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyLZISCLDTEYMPBU-UHFFFAOYSA-N
XLogP2.46
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913393
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913660
1-(2-ethoxyethyl)-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913115
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913287
methyl 5-[[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 55612456
2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111913271
methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate
CID 111913371
2-methyl-N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]propanamide
CID 111913379
2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913528
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 119150499
N-[4-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111912711
methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111583603

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The IUPAC name of methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide (CID 111913265) is methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide is C/N=C(\NCc1cc(C(=O)OC)c(C)o1)NC1CC(=O)N(c2ccccc2)C1.I.
What is the InChIKey of methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The InChIKey is LZISCLDTEYMPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4.HI/c1-13-17(19(26)27-3)10-16(28-13)11-22-20(21-2)23-14-9-18(25)24(12-14)15-7-5-4-6-8-15;/h4-8,10,14H,9,11-12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide has a molecular weight of 512.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide is sourced from PubChem (CID 111913265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).