1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine

C17H30N4O — CID 111548249

IUPAC1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
SMILESCCCOc1ccc(C/N=C(\NCC)NCCC(C)C)cn1
InChIInChI=1S/C17H30N4O/c1-5-11-22-16-8-7-15(12-20-16)13-21-17(18-6-2)19-10-9-14(3)4/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H2,18,19,21)
InChIKeyVUBHVUODASXPQY-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.97
Rot. Bonds9

About 1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine

1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111548249) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
PubChem CID111548249
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
SMILESCCCOc1ccc(C/N=C(\NCC)NCCC(C)C)cn1
InChIInChI=1S/C17H30N4O/c1-5-11-22-16-8-7-15(12-20-16)13-21-17(18-6-2)19-10-9-14(3)4/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H2,18,19,21)
InChIKeyVUBHVUODASXPQY-UHFFFAOYSA-N
XLogP2.97
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine
CID 111942377
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111837531
1-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547538
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111839137
1-ethyl-3-(2-methoxyethyl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110942461
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111838042
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978244
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580072
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111222677
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine
CID 110917760
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111576184
2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111108995

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine (CID 111548249) is 1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine is CCCOc1ccc(C/N=C(\NCC)NCCC(C)C)cn1.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is VUBHVUODASXPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-5-11-22-16-8-7-15(12-20-16)13-21-17(18-6-2)19-10-9-14(3)4/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine?
1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 306.45 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111548249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).