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

C20H26N4O2 — CID 111725019

IUPACN-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C20H26N4O2/c1-21-20(23-11-10-22-19(25)18-8-5-13-26-18)24-12-9-17(15-24)14-16-6-3-2-4-7-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,21,23)(H,22,25)
InChIKeyLLHZIWLKDRKJRF-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.15
Rot. Bonds6

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

N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111725019) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111725019
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C20H26N4O2/c1-21-20(23-11-10-22-19(25)18-8-5-13-26-18)24-12-9-17(15-24)14-16-6-3-2-4-7-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,21,23)(H,22,25)
InChIKeyLLHZIWLKDRKJRF-UHFFFAOYSA-N
XLogP2.15
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111746834
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
3-benzyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725593
N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111724699
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
3-benzyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724655
methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111724452
4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111724834
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725455

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide (CID 111725019) is N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide is C/N=C(\NCCNC(=O)c1ccco1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is LLHZIWLKDRKJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-21-20(23-11-10-22-19(25)18-8-5-13-26-18)24-12-9-17(15-24)14-16-6-3-2-4-7-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,21,23)(H,22,25).
What are the key properties of N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111725019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).