1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine

C16H27N3O — CID 111093625

IUPAC1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CCCCOCc1ccccc1
InChIInChI=1S/C16H27N3O/c1-16(2,3)19-15(17)18-11-7-8-12-20-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3,(H3,17,18,19)
InChIKeyOMTDIEIGJTVEQV-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.69
Rot. Bonds7

About 1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine

1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine (PubChem CID 111093625) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine
PubChem CID111093625
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CCCCOCc1ccccc1
InChIInChI=1S/C16H27N3O/c1-16(2,3)19-15(17)18-11-7-8-12-20-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3,(H3,17,18,19)
InChIKeyOMTDIEIGJTVEQV-UHFFFAOYSA-N
XLogP2.69
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.69
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-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
1-cyclohexyl-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111093612
2-[3-(2-phenylmethoxyethoxy)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 110018543
1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine
CID 110917028
1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111035718
1-(3-ethylphenyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018549
1-tert-butyl-2-(5-methoxypentyl)guanidine
CID 103646401
2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
CID 91455636
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine
CID 111059123
1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018539
1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018541
1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054263

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine (CID 111093625) is 1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine is CC(C)(C)N/C(N)=N/CCCCOCc1ccccc1.
What is the InChIKey of 1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine?
The InChIKey is OMTDIEIGJTVEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-16(2,3)19-15(17)18-11-7-8-12-20-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine?
1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine is sourced from PubChem (CID 111093625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).