1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide

C15H26IN3O — CID 111128620

IUPAC1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1cccc(O)c1)NCC.I
InChIInChI=1S/C15H25N3O.HI/c1-3-5-6-10-17-15(16-4-2)18-12-13-8-7-9-14(19)11-13;/h7-9,11,19H,3-6,10,12H2,1-2H3,(H2,16,17,18);1H
InChIKeyOFEVJYUZFBOJLS-UHFFFAOYSA-N
MW391.30 g/mol
LogP3.26
Rot. Bonds7

About 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide (PubChem CID 111128620) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
PubChem CID111128620
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/Cc1cccc(O)c1)NCC.I
InChIInChI=1S/C15H25N3O.HI/c1-3-5-6-10-17-15(16-4-2)18-12-13-8-7-9-14(19)11-13;/h7-9,11,19H,3-6,10,12H2,1-2H3,(H2,16,17,18);1H
InChIKeyOFEVJYUZFBOJLS-UHFFFAOYSA-N
XLogP3.26
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine
CID 111227549
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128660
1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111160876
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110979475
N-[3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111160878
N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111176116
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-pentylguanidine
CID 111772088
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239680
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949
1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761491

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide (CID 111128620) is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/Cc1cccc(O)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide?
The InChIKey is OFEVJYUZFBOJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-3-5-6-10-17-15(16-4-2)18-12-13-8-7-9-14(19)11-13;/h7-9,11,19H,3-6,10,12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide?
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111128620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).