2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide

C16H24IN3O — CID 111868433

IUPAC2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C16H23N3O.HI/c1-2-17-16(18-10-12-7-8-12)19-11-14-9-13-5-3-4-6-15(13)20-14;/h3-6,12,14H,2,7-11H2,1H3,(H2,17,18,19);1H
InChIKeyAVKCIUHFKIWNOB-UHFFFAOYSA-N
MW401.29 g/mol
LogP2.57
Rot. Bonds5

About 2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide

2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111868433) has the molecular formula C16H24IN3O and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
PubChem CID111868433
Molecular FormulaC16H24IN3O
Molecular Weight401.29 g/mol
Exact Mass401.10
IUPAC Name2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C16H23N3O.HI/c1-2-17-16(18-10-12-7-8-12)19-11-14-9-13-5-3-4-6-15(13)20-14;/h3-6,12,14H,2,7-11H2,1H3,(H2,17,18,19);1H
InChIKeyAVKCIUHFKIWNOB-UHFFFAOYSA-N
XLogP2.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111949514
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418203
N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111949107
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215961
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111950126
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111536121
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590574
2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine
CID 111062950
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111949308
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654065
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111950515
4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873801

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide (CID 111868433) is 2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CC1)NCC1Cc2ccccc2O1.I.
What is the InChIKey of 2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is AVKCIUHFKIWNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.HI/c1-2-17-16(18-10-12-7-8-12)19-11-14-9-13-5-3-4-6-15(13)20-14;/h3-6,12,14H,2,7-11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?
2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 401.29 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111868433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).