N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide

C20H27IN4O3 — CID 111731392

IUPACN-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C20H26N4O3.HI/c1-21-20(23-13-19(25)22-12-18-4-3-11-27-18)24-10-9-16(14-24)15-5-7-17(26-2)8-6-15;/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,21,23)(H,22,25);1H
InChIKeyCTIOHUQFCKMLDT-UHFFFAOYSA-N
MW498.37 g/mol
LogP2.59
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide

N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111731392) has the molecular formula C20H27IN4O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111731392
Molecular FormulaC20H27IN4O3
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC NameN-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C20H26N4O3.HI/c1-21-20(23-13-19(25)22-12-18-4-3-11-27-18)24-10-9-16(14-24)15-5-7-17(26-2)8-6-15;/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,21,23)(H,22,25);1H
InChIKeyCTIOHUQFCKMLDT-UHFFFAOYSA-N
XLogP2.59
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.59
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111731583
N-(furan-2-ylmethyl)-2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111143803
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 109442875
N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 109426729
N-[4-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111731101
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732212
N-[(2,3-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731366
3-(4-methoxyphenyl)-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111731081
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
methyl 5-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111732242

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide (CID 111731392) is N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NCc1ccco1)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is CTIOHUQFCKMLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.HI/c1-21-20(23-13-19(25)22-12-18-4-3-11-27-18)24-10-9-16(14-24)15-5-7-17(26-2)8-6-15;/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,21,23)(H,22,25);1H.
What are the key properties of N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111731392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).