1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C17H30IN3O — CID 111001632

IUPAC1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)cc1)NC(C)C(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-6-18-17(20-14(4)13(2)3)19-12-11-15-7-9-16(21-5)10-8-15;/h7-10,13-14H,6,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYMTZAMFHPTZMFD-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.46
Rot. Bonds7

About 1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide

1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111001632) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111001632
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)cc1)NC(C)C(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-6-18-17(20-14(4)13(2)3)19-12-11-15-7-9-16(21-5)10-8-15;/h7-10,13-14H,6,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYMTZAMFHPTZMFD-UHFFFAOYSA-N
XLogP3.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.46
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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111001659
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127351
1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110943049
1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111124532
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-methylpropyl)guanidine
CID 111180101
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169385
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000980
N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451
1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110925746
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
CID 111772018

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111001632) is 1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC)cc1)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is YMTZAMFHPTZMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-6-18-17(20-14(4)13(2)3)19-12-11-15-7-9-16(21-5)10-8-15;/h7-10,13-14H,6,11-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111001632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).