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

C16H27N3O — CID 111035718

IUPAC1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine
SMILESCC(OCCC/N=C(\N)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H27N3O/c1-13(14-9-6-5-7-10-14)20-12-8-11-18-15(17)19-16(2,3)4/h5-7,9-10,13H,8,11-12H2,1-4H3,(H3,17,18,19)
InChIKeyFIVDHQQXJOIPCW-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.86
Rot. Bonds6

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

1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111035718) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111035718
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine
SMILESCC(OCCC/N=C(\N)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H27N3O/c1-13(14-9-6-5-7-10-14)20-12-8-11-18-15(17)19-16(2,3)4/h5-7,9-10,13H,8,11-12H2,1-4H3,(H3,17,18,19)
InChIKeyFIVDHQQXJOIPCW-UHFFFAOYSA-N
XLogP2.86
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.86
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-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 110966932
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine
CID 111093625
1-tert-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030287
1-cyclopropyl-1-methyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 110029623
ethyl 4-[[N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111035745
1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127121
1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035627
1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 95761516
1-tert-butyl-2-(2,3-diphenylpropyl)guanidine
CID 111799912
1-tert-butyl-2-(2-hydroxy-1-phenylethyl)guanidine
CID 63189528
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine
CID 111059123

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine (CID 111035718) is 1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine is CC(OCCC/N=C(\N)NC(C)(C)C)c1ccccc1.
What is the InChIKey of 1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is FIVDHQQXJOIPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13(14-9-6-5-7-10-14)20-12-8-11-18-15(17)19-16(2,3)4/h5-7,9-10,13H,8,11-12H2,1-4H3,(H3,17,18,19).
What are the key properties of 1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine?
1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111035718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).