1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine

C17H29N3O — CID 111203764

IUPAC1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC(C)CCC(C)C
InChIInChI=1S/C17H29N3O/c1-5-18-17(20-14(4)7-6-13(2)3)19-12-15-8-10-16(21)11-9-15/h8-11,13-14,21H,5-7,12H2,1-4H3,(H2,18,19,20)
InChIKeyIYQBNEYPLCENFQ-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.27
Rot. Bonds7

About 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine

1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine (PubChem CID 111203764) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine
PubChem CID111203764
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC(C)CCC(C)C
InChIInChI=1S/C17H29N3O/c1-5-18-17(20-14(4)7-6-13(2)3)19-12-15-8-10-16(21)11-9-15/h8-11,13-14,21H,5-7,12H2,1-4H3,(H2,18,19,20)
InChIKeyIYQBNEYPLCENFQ-UHFFFAOYSA-N
XLogP3.27
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.27
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'}

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Related Compounds

1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124392
4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203574
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111203343
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203740
1-ethyl-3-(5-methylhexan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111203805
1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111173165
1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111204124
3-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203248
1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987536
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-phenylpropyl)guanidine
CID 111342533

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine (CID 111203764) is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine is CCN/C(=N\Cc1ccc(O)cc1)NC(C)CCC(C)C.
What is the InChIKey of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine?
The InChIKey is IYQBNEYPLCENFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-5-18-17(20-14(4)7-6-13(2)3)19-12-15-8-10-16(21)11-9-15/h8-11,13-14,21H,5-7,12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine?
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine has a molecular weight of 291.44 g/mol, XLogP of 3.27, 7 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-(5-methylhexan-2-yl)guanidine is sourced from PubChem (CID 111203764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).