3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide

C20H34IN3O3 — CID 109483998

IUPAC3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/Cc1cc(OC)c(O)c(OC)c1)NCC.I
InChIInChI=1S/C20H33N3O3.HI/c1-6-8-9-10-11-12-23(3)20(21-7-2)22-15-16-13-17(25-4)19(24)18(14-16)26-5;/h6,13-14,24H,1,7-12,15H2,2-5H3,(H,21,22);1H
InChIKeyCQHGCBXESUGXBK-UHFFFAOYSA-N
MW491.41 g/mol
LogP4.17
Rot. Bonds11

About 3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide

3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 109483998) has the molecular formula C20H34IN3O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID109483998
Molecular FormulaC20H34IN3O3
Molecular Weight491.41 g/mol
Exact Mass491.16
IUPAC Name3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/Cc1cc(OC)c(O)c(OC)c1)NCC.I
InChIInChI=1S/C20H33N3O3.HI/c1-6-8-9-10-11-12-23(3)20(21-7-2)22-15-16-13-17(25-4)19(24)18(14-16)26-5;/h6,13-14,24H,1,7-12,15H2,2-5H3,(H,21,22);1H
InChIKeyCQHGCBXESUGXBK-UHFFFAOYSA-N
XLogP4.17
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109497423
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498863
3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109499082
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498913
2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109483588
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280
3-ethyl-1-[(3-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285874
3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483894
3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109483402
3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109495938

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 109483998) is 3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N/Cc1cc(OC)c(O)c(OC)c1)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is CQHGCBXESUGXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.HI/c1-6-8-9-10-11-12-23(3)20(21-7-2)22-15-16-13-17(25-4)19(24)18(14-16)26-5;/h6,13-14,24H,1,7-12,15H2,2-5H3,(H,21,22);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 491.41 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109483998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).