1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide

C19H31IN4O — CID 111949308

IUPAC1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCN(CC)C1CC1.I
InChIInChI=1S/C19H30N4O.HI/c1-3-20-19(21-11-12-23(4-2)16-9-10-16)22-14-17-13-15-7-5-6-8-18(15)24-17;/h5-8,16-17H,3-4,9-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyMIJGUVLLXRPSAB-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.65
Rot. Bonds8

About 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide

1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111949308) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
PubChem CID111949308
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCN(CC)C1CC1.I
InChIInChI=1S/C19H30N4O.HI/c1-3-20-19(21-11-12-23(4-2)16-9-10-16)22-14-17-13-15-7-5-6-8-18(15)24-17;/h5-8,16-17H,3-4,9-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyMIJGUVLLXRPSAB-UHFFFAOYSA-N
XLogP2.65
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.65
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111950515
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895315
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111949114
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904846
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246599
N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111949107
2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111948831
2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111868433
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111950221
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111949200
tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886479
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667326

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide (CID 111949308) is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1Cc2ccccc2O1)NCCN(CC)C1CC1.I.
What is the InChIKey of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is MIJGUVLLXRPSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-3-20-19(21-11-12-23(4-2)16-9-10-16)22-14-17-13-15-7-5-6-8-18(15)24-17;/h5-8,16-17H,3-4,9-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide?
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111949308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).