1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide

C16H28IN3 — CID 111225902

IUPAC1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/CC(C)(C)c1ccccc1)NCC.I
InChIInChI=1S/C16H27N3.HI/c1-5-12-18-15(17-6-2)19-13-16(3,4)14-10-8-7-9-11-14;/h7-11H,5-6,12-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyPBSBLAQLZNGNOE-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.55
Rot. Bonds6

About 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide

1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide (PubChem CID 111225902) has the molecular formula C16H28IN3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide
PubChem CID111225902
Molecular FormulaC16H28IN3
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC Name1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/CC(C)(C)c1ccccc1)NCC.I
InChIInChI=1S/C16H27N3.HI/c1-5-12-18-15(17-6-2)19-13-16(3,4)14-10-8-7-9-11-14;/h7-11H,5-6,12-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyPBSBLAQLZNGNOE-UHFFFAOYSA-N
XLogP3.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948730
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948020
1-(cyclopropylmethyl)-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine
CID 111868436
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111713012
1-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]-3-propylguanidine
CID 111227779
N-[2-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111948380
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614422
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
N-cyclopropyl-4-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948068
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111672407
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111947772
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111607614

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide (CID 111225902) is 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide is CCCN/C(=N/CC(C)(C)c1ccccc1)NCC.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide?
The InChIKey is PBSBLAQLZNGNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3.HI/c1-5-12-18-15(17-6-2)19-13-16(3,4)14-10-8-7-9-11-14;/h7-11H,5-6,12-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide?
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide has a molecular weight of 389.33 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111225902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).