1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine

C15H29N3 — CID 111492016

IUPAC1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C1CC1)C1CC1)NC(C)CC
InChIInChI=1S/C15H29N3/c1-4-11(3)18-15(16-5-2)17-10-14(12-6-7-12)13-8-9-13/h11-14H,4-10H2,1-3H3,(H2,16,17,18)
InChIKeyVVEAYIJETJPWEE-UHFFFAOYSA-N
MW251.42 g/mol
LogP2.78
Rot. Bonds7

About 1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine

1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine (PubChem CID 111492016) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is 1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine
PubChem CID111492016
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C1CC1)C1CC1)NC(C)CC
InChIInChI=1S/C15H29N3/c1-4-11(3)18-15(16-5-2)17-10-14(12-6-7-12)13-8-9-13/h11-14H,4-10H2,1-3H3,(H2,16,17,18)
InChIKeyVVEAYIJETJPWEE-UHFFFAOYSA-N
XLogP2.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-butan-2-yl-2-[2-(diethylamino)propyl]-3-ethylguanidine
CID 110943508
1-(2,2-dicyclopropylethyl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 111500231
2-(2,2-dicyclopropylethyl)-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111491600
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 110943948
2-(2,2-dicyclopropylethyl)-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111499960
1-butan-2-yl-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110944383
1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111545343
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234742
1-butan-2-yl-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110943576
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002732
1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide
CID 110944371
1-butan-2-yl-3-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 110943562

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine?
The IUPAC name of 1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine (CID 111492016) is 1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine.
What is the SMILES notation for 1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine?
The canonical SMILES for 1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine is CCN/C(=N\CC(C1CC1)C1CC1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine?
The InChIKey is VVEAYIJETJPWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-4-11(3)18-15(16-5-2)17-10-14(12-6-7-12)13-8-9-13/h11-14H,4-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine?
1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine has a molecular weight of 251.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(2,2-dicyclopropylethyl)-3-ethylguanidine is sourced from PubChem (CID 111492016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).