1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine

C12H27N3O — CID 97220766

IUPAC1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
SMILESCCN/C(=N\C)NCC[C@@H](OCC)C(C)C
InChIInChI=1S/C12H27N3O/c1-6-14-12(13-5)15-9-8-11(10(3)4)16-7-2/h10-11H,6-9H2,1-5H3,(H2,13,14,15)/t11-/m1/s1
InChIKeyPIRDILHHANVZNR-LLVKDONJSA-N
MW229.37 g/mol
LogP1.62
Rot. Bonds7

About 1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine

1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine (PubChem CID 97220766) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine.

Molecular Properties

Compound Name1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
PubChem CID97220766
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
SMILESCCN/C(=N\C)NCC[C@@H](OCC)C(C)C
InChIInChI=1S/C12H27N3O/c1-6-14-12(13-5)15-9-8-11(10(3)4)16-7-2/h10-11H,6-9H2,1-5H3,(H2,13,14,15)/t11-/m1/s1
InChIKeyPIRDILHHANVZNR-LLVKDONJSA-N
XLogP1.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111716960
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111716954
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491
1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717144
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111718679
1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718688
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111546596
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111718484
2-cyclopentyl-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111716928
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718716
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717913

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine?
The IUPAC name of 1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine (CID 97220766) is 1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine.
What is the SMILES notation for 1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine?
The canonical SMILES for 1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine is CCN/C(=N\C)NCC[C@@H](OCC)C(C)C.
What is the InChIKey of 1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine?
The InChIKey is PIRDILHHANVZNR-LLVKDONJSA-N. The full InChI is InChI=1S/C12H27N3O/c1-6-14-12(13-5)15-9-8-11(10(3)4)16-7-2/h10-11H,6-9H2,1-5H3,(H2,13,14,15)/t11-/m1/s1.
What are the key properties of 1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine?
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine has a molecular weight of 229.37 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine is sourced from PubChem (CID 97220766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).