1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine

C15H31N3O2 — CID 95573142

IUPAC1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine
SMILESCCN/C(=N\CCCOC[C@@H]1CCCO1)N[C@@H](C)CC
InChIInChI=1S/C15H31N3O2/c1-4-13(3)18-15(16-5-2)17-9-7-10-19-12-14-8-6-11-20-14/h13-14H,4-12H2,1-3H3,(H2,16,17,18)/t13-,14-/m0/s1
InChIKeyJUUATALPOIKBBM-KBPBESRZSA-N
MW285.43 g/mol
LogP1.93
Rot. Bonds9

About 1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine

1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine (PubChem CID 95573142) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine
PubChem CID95573142
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine
SMILESCCN/C(=N\CCCOC[C@@H]1CCCO1)N[C@@H](C)CC
InChIInChI=1S/C15H31N3O2/c1-4-13(3)18-15(16-5-2)17-9-7-10-19-12-14-8-6-11-20-14/h13-14H,4-12H2,1-3H3,(H2,16,17,18)/t13-,14-/m0/s1
InChIKeyJUUATALPOIKBBM-KBPBESRZSA-N
XLogP1.93
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
CID 111779798
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316586
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768913
1-ethyl-3-(4-methylpentyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408774
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
3-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111407778
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111409361

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine (CID 95573142) is 1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine is CCN/C(=N\CCCOC[C@@H]1CCCO1)N[C@@H](C)CC.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine?
The InChIKey is JUUATALPOIKBBM-KBPBESRZSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-4-13(3)18-15(16-5-2)17-9-7-10-19-12-14-8-6-11-20-14/h13-14H,4-12H2,1-3H3,(H2,16,17,18)/t13-,14-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine?
1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine has a molecular weight of 285.43 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine is sourced from PubChem (CID 95573142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).