1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine

C14H27N3 — CID 111127813

IUPAC1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(CC)CCCC)NCC
InChIInChI=1S/C14H27N3/c1-5-9-10-13(7-3)12-17-14(15-8-4)16-11-6-2/h2,13H,5,7-12H2,1,3-4H3,(H2,15,16,17)
InChIKeyRCORORSOBBAZTK-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.39
Rot. Bonds8

About 1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine

1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine (PubChem CID 111127813) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine
PubChem CID111127813
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(CC)CCCC)NCC
InChIInChI=1S/C14H27N3/c1-5-9-10-13(7-3)12-17-14(15-8-4)16-11-6-2/h2,13H,5,7-12H2,1,3-4H3,(H2,15,16,17)
InChIKeyRCORORSOBBAZTK-UHFFFAOYSA-N
XLogP2.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-prop-2-ynylguanidine
CID 111715430
1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111127604
1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111128126
1-amino-2-(2-ethylhexyl)-3-propylguanidine
CID 107819395
1-ethyl-2-(2-ethylbutyl)-3-propylguanidine;hydroiodide
CID 111778482
1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea
CID 97027505
1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111127697
1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111127889
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine
CID 111714042
1-ethyl-2-(2-ethylhexyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111127850
1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111772081
2-[4-[2-[[N-ethyl-N'-(2-ethylhexyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111128093

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine (CID 111127813) is 1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine is C#CCN/C(=N/CC(CC)CCCC)NCC.
What is the InChIKey of 1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine?
The InChIKey is RCORORSOBBAZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-5-9-10-13(7-3)12-17-14(15-8-4)16-11-6-2/h2,13H,5,7-12H2,1,3-4H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine?
1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine has a molecular weight of 237.39 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine is sourced from PubChem (CID 111127813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).