1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

C16H34N4 — CID 111002635

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)CN1CCCC1)NC(C)C(C)C
InChIInChI=1S/C16H34N4/c1-6-17-16(19-15(5)13(2)3)18-11-14(4)12-20-9-7-8-10-20/h13-15H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyBLMOUCUASSAQKU-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.32
Rot. Bonds7

About 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111002635) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111002635
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)CN1CCCC1)NC(C)C(C)C
InChIInChI=1S/C16H34N4/c1-6-17-16(19-15(5)13(2)3)18-11-14(4)12-20-9-7-8-10-20/h13-15H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyBLMOUCUASSAQKU-UHFFFAOYSA-N
XLogP2.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.32
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-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127335
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110999867
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124980
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417084
1-ethyl-3-(3-methoxypropyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110976383
2-[2-(azepan-1-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111000765
1-ethyl-3-(3-methoxypropyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 110976653
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 62991694
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine
CID 111346065
1-(2-ethoxyethyl)-3-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111897085
1-ethyl-2-(2-methylpropyl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111181088
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111190435

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (CID 111002635) is 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\CC(C)CN1CCCC1)NC(C)C(C)C.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is BLMOUCUASSAQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-6-17-16(19-15(5)13(2)3)18-11-14(4)12-20-9-7-8-10-20/h13-15H,6-12H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 282.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111002635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).