1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine

C17H29N3O — CID 110978695

IUPAC1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NCCC(C)C
InChIInChI=1S/C17H29N3O/c1-5-18-17(19-11-10-13(2)3)20-12-16(21)15-8-6-14(4)7-9-15/h6-9,13,16,21H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyZUKFWHYJQKBYCI-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.63
Rot. Bonds7

About 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine

1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine (PubChem CID 110978695) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine
PubChem CID110978695
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NCCC(C)C
InChIInChI=1S/C17H29N3O/c1-5-18-17(19-11-10-13(2)3)20-12-16(21)15-8-6-14(4)7-9-15/h6-9,13,16,21H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyZUKFWHYJQKBYCI-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-propylguanidine;hydroiodide
CID 111228170
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111067385
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 111494994
tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111999144
1-cyclopropyl-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 110988948
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111986891
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388139
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methylbutyl)guanidine
CID 109409009
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204538
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111986737
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine (CID 110978695) is 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine is CCN/C(=N\CC(O)c1ccc(C)cc1)NCCC(C)C.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine?
The InChIKey is ZUKFWHYJQKBYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-5-18-17(19-11-10-13(2)3)20-12-16(21)15-8-6-14(4)7-9-15/h6-9,13,16,21H,5,10-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine?
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine has a molecular weight of 291.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110978695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).