2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide

C17H26N4O2 — CID 109442875

IUPAC2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
SMILESC/N=C(\NCC(=O)NCc1ccco1)N1CC2CCCCC2C1
InChIInChI=1S/C17H26N4O2/c1-18-17(21-11-13-5-2-3-6-14(13)12-21)20-10-16(22)19-9-15-7-4-8-23-15/h4,7-8,13-14H,2-3,5-6,9-12H2,1H3,(H,18,20)(H,19,22)
InChIKeySFLJNIZYJMRSNR-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.59
Rot. Bonds4

About 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide

2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 109442875) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
PubChem CID109442875
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
SMILESC/N=C(\NCC(=O)NCc1ccco1)N1CC2CCCCC2C1
InChIInChI=1S/C17H26N4O2/c1-18-17(21-11-13-5-2-3-6-14(13)12-21)20-10-16(22)19-9-15-7-4-8-23-15/h4,7-8,13-14H,2-3,5-6,9-12H2,1H3,(H,18,20)(H,19,22)
InChIKeySFLJNIZYJMRSNR-UHFFFAOYSA-N
XLogP1.59
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111143803
N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111731392
N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 109426729
N-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109442468
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111918531
N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109442040
2-(cyclohexylamino)-N-(furan-2-ylmethyl)acetamide
CID 54816411
N-(furan-2-ylmethyl)-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]acetamide
CID 111123829
2-(cyclohexylcarbamoylamino)-N-(furan-2-ylmethyl)acetamide
CID 47013398
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836
N-(furan-2-ylmethyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide
CID 110982703
N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111234096

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide (CID 109442875) is 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide is C/N=C(\NCC(=O)NCc1ccco1)N1CC2CCCCC2C1.
What is the InChIKey of 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is SFLJNIZYJMRSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-18-17(21-11-13-5-2-3-6-14(13)12-21)20-10-16(22)19-9-15-7-4-8-23-15/h4,7-8,13-14H,2-3,5-6,9-12H2,1H3,(H,18,20)(H,19,22).
What are the key properties of 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 318.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 109442875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).