1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine

C17H29N3O — CID 110927664

IUPAC1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
SMILESCCNC(=NCc1ccccc1OCCC(C)C)NCC
InChIInChI=1S/C17H29N3O/c1-5-18-17(19-6-2)20-13-15-9-7-8-10-16(15)21-12-11-14(3)4/h7-10,14H,5-6,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyYHGCCJLSSZRWIN-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.19
Rot. Bonds8

About 1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine

1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine (PubChem CID 110927664) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
PubChem CID110927664
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
SMILESCCNC(=NCc1ccccc1OCCC(C)C)NCC
InChIInChI=1S/C17H29N3O/c1-5-18-17(19-6-2)20-13-15-9-7-8-10-16(15)21-12-11-14(3)4/h7-10,14H,5-6,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyYHGCCJLSSZRWIN-UHFFFAOYSA-N
XLogP3.19
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 110940719
2-[[N-ethyl-N'-[[2-(3-methylbutoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365907
1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110926575
1-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188175
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111181116
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226184
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111141062
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125222
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111222715
1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111180727
2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111090244
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine (CID 110927664) is 1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine is CCNC(=NCc1ccccc1OCCC(C)C)NCC.
What is the InChIKey of 1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The InChIKey is YHGCCJLSSZRWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-5-18-17(19-6-2)20-13-15-9-7-8-10-16(15)21-12-11-14(3)4/h7-10,14H,5-6,11-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine has a molecular weight of 291.44 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 110927664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).