1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide

C13H22IN3O — CID 111124392

IUPAC1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC(C)C.I
InChIInChI=1S/C13H21N3O.HI/c1-4-14-13(16-10(2)3)15-9-11-5-7-12(17)8-6-11;/h5-8,10,17H,4,9H2,1-3H3,(H2,14,15,16);1H
InChIKeyQMNQSKVDGXQPTH-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.47
Rot. Bonds4

About 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111124392) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111124392
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC(C)C.I
InChIInChI=1S/C13H21N3O.HI/c1-4-14-13(16-10(2)3)15-9-11-5-7-12(17)8-6-11;/h5-8,10,17H,4,9H2,1-3H3,(H2,14,15,16);1H
InChIKeyQMNQSKVDGXQPTH-UHFFFAOYSA-N
XLogP2.47
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.47
H-Bond Donors ≤ 53
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-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine
CID 111203764
2-[(4-cyanophenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111125966
N-ethyl-4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124820
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111791998
1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine
CID 111125859
1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987536
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111123875
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
N-[4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111124938
1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111126434

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide (CID 111124392) is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)cc1)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is QMNQSKVDGXQPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.HI/c1-4-14-13(16-10(2)3)15-9-11-5-7-12(17)8-6-11;/h5-8,10,17H,4,9H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 363.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111124392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).