methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C22H31IN4O3 — CID 111583603

IUPACmethyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-16-20(21(27)28-3)12-19(29-16)14-25-22(23-2)24-13-18-10-7-11-26(18)15-17-8-5-4-6-9-17;/h4-6,8-9,12,18H,7,10-11,13-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyMVBDERQSYXGUAT-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.32
Rot. Bonds7

About methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 111583603) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID111583603
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Namemethyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-16-20(21(27)28-3)12-19(29-16)14-25-22(23-2)24-13-18-10-7-11-26(18)15-17-8-5-4-6-9-17;/h4-6,8-9,12,18H,7,10-11,13-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyMVBDERQSYXGUAT-UHFFFAOYSA-N
XLogP3.32
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.32
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

methyl 2-methyl-5-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111394653
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111582928
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111583543
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585872
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111583522
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111583008
methyl 5-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111261073
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111583873
4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111583824
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111583819
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585873

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 111583603) is methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is C/N=C(\NCc1cc(C(=O)OC)c(C)o1)NCC1CCCN1Cc1ccccc1.I.
What is the InChIKey of methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is MVBDERQSYXGUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-16-20(21(27)28-3)12-19(29-16)14-25-22(23-2)24-13-18-10-7-11-26(18)15-17-8-5-4-6-9-17;/h4-6,8-9,12,18H,7,10-11,13-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 111583603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).