1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide

C16H26IN3O — CID 111589170

IUPAC1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C)c(OC)c1)NC1CC1.I
InChIInChI=1S/C16H25N3O.HI/c1-4-17-16(19-14-7-8-14)18-10-9-13-6-5-12(2)15(11-13)20-3;/h5-6,11,14H,4,7-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyPXEJBKHULKUSKU-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.88
Rot. Bonds6

About 1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide

1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111589170) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111589170
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C)c(OC)c1)NC1CC1.I
InChIInChI=1S/C16H25N3O.HI/c1-4-17-16(19-14-7-8-14)18-10-9-13-6-5-12(2)15(11-13)20-3;/h5-6,11,14H,4,7-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyPXEJBKHULKUSKU-UHFFFAOYSA-N
XLogP2.88
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.88
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-cyclohexyl-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110957005
1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide
CID 110958618
1-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780352
N-cyclopentyl-3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111589529
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794312
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111548877
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393254
1-cyclopropyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]guanidine
CID 110988488
1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110988493
1-cyclopropyl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110987715
1-cyclopropyl-3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110989120
1-cyclopentyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110991558

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111589170) is 1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(C)c(OC)c1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is PXEJBKHULKUSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-4-17-16(19-14-7-8-14)18-10-9-13-6-5-12(2)15(11-13)20-3;/h5-6,11,14H,4,7-10H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111589170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).