1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine

C18H31N3O — CID 110966932

IUPAC1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NC(C)(C)C
InChIInChI=1S/C18H31N3O/c1-6-19-17(21-18(3,4)5)20-13-10-14-22-15(2)16-11-8-7-9-12-16/h7-9,11-12,15H,6,10,13-14H2,1-5H3,(H2,19,20,21)
InChIKeyKRGTUONEOBAVDQ-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.51
Rot. Bonds7

About 1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine

1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 110966932) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID110966932
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NC(C)(C)C
InChIInChI=1S/C18H31N3O/c1-6-19-17(21-18(3,4)5)20-13-10-14-22-15(2)16-11-8-7-9-12-16/h7-9,11-12,15H,6,10,13-14H2,1-5H3,(H2,19,20,21)
InChIKeyKRGTUONEOBAVDQ-UHFFFAOYSA-N
XLogP3.51
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127121
1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111035718
methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111403831
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403509
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403278
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403095
3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111402950
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111768640
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403079
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111519199
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403504

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine (CID 110966932) is 1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine is CCN/C(=N\CCCOC(C)c1ccccc1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is KRGTUONEOBAVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-6-19-17(21-18(3,4)5)20-13-10-14-22-15(2)16-11-8-7-9-12-16/h7-9,11-12,15H,6,10,13-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine?
1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 305.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 110966932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).