N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide

C18H29IN4O2 — CID 109441838

IUPACN-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccco1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H28N4O2.HI/c1-2-19-18(22-12-14-6-3-4-7-15(14)13-22)21-10-9-20-17(23)16-8-5-11-24-16;/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3,(H,19,21)(H,20,23);1H
InChIKeyQFVXLMPCGWONNO-UHFFFAOYSA-N
MW460.36 g/mol
LogP2.71
Rot. Bonds5

About N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 109441838) has the molecular formula C18H29IN4O2 and a molecular weight of 460.36 g/mol. Its IUPAC name is N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID109441838
Molecular FormulaC18H29IN4O2
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC NameN-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccco1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H28N4O2.HI/c1-2-19-18(22-12-14-6-3-4-7-15(14)13-22)21-10-9-20-17(23)16-8-5-11-24-16;/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3,(H,19,21)(H,20,23);1H
InChIKeyQFVXLMPCGWONNO-UHFFFAOYSA-N
XLogP2.71
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 52.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 119144681
N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]furan-2-carboxamide
CID 111723093
N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111301788
N-[2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111726482
N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110991324
N-[2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110960051
N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109442346
N-[2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109479544
N-[2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110958203
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111238396
N-ethyl-N'-[3-(furan-2-ylmethoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443412
3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441930

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 109441838) is N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccco1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is QFVXLMPCGWONNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.HI/c1-2-19-18(22-12-14-6-3-4-7-15(14)13-22)21-10-9-20-17(23)16-8-5-11-24-16;/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3,(H,19,21)(H,20,23);1H.
What are the key properties of N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 109441838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).