N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide

C17H28N4O4 — CID 111746834

IUPACN-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)N1CCC(COCCOC)C1
InChIInChI=1S/C17H28N4O4/c1-18-17(20-7-6-19-16(22)15-4-3-9-25-15)21-8-5-14(12-21)13-24-11-10-23-2/h3-4,9,14H,5-8,10-13H2,1-2H3,(H,18,20)(H,19,22)
InChIKeyYOIFWURIIQVWOZ-UHFFFAOYSA-N
MW352.44 g/mol
LogP0.57
Rot. Bonds9

About N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111746834) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111746834
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC NameN-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)N1CCC(COCCOC)C1
InChIInChI=1S/C17H28N4O4/c1-18-17(20-7-6-19-16(22)15-4-3-9-25-15)21-8-5-14(12-21)13-24-11-10-23-2/h3-4,9,14H,5-8,10-13H2,1-2H3,(H,18,20)(H,19,22)
InChIKeyYOIFWURIIQVWOZ-UHFFFAOYSA-N
XLogP0.57
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111725019
4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111746507
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745506
N-[4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111735100
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
N-[4-(2-methoxyethoxy)butyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745993
tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111745887
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
N-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746768
N-[3-(4-chlorophenyl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748015

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide (CID 111746834) is N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide is C/N=C(\NCCNC(=O)c1ccco1)N1CCC(COCCOC)C1.
What is the InChIKey of N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is YOIFWURIIQVWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-18-17(20-7-6-19-16(22)15-4-3-9-25-15)21-8-5-14(12-21)13-24-11-10-23-2/h3-4,9,14H,5-8,10-13H2,1-2H3,(H,18,20)(H,19,22).
What are the key properties of N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 0.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111746834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).