1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine

C14H29N3 — CID 109468653

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCC1(CC)CCC1
InChIInChI=1S/C14H29N3/c1-4-6-7-11-16-13(15-3)17-12-14(5-2)9-8-10-14/h4-12H2,1-3H3,(H2,15,16,17)
InChIKeyDKTSHEZWNNSFPY-UHFFFAOYSA-N
MW239.41 g/mol
LogP2.92
Rot. Bonds7

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine (PubChem CID 109468653) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine
PubChem CID109468653
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCC1(CC)CCC1
InChIInChI=1S/C14H29N3/c1-4-6-7-11-16-13(15-3)17-12-14(5-2)9-8-10-14/h4-12H2,1-3H3,(H2,15,16,17)
InChIKeyDKTSHEZWNNSFPY-UHFFFAOYSA-N
XLogP2.92
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109468806
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109468807
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109469266
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine
CID 109469267
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109469511
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109469512
1-(2,2-Difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine
CID 109469530
1-(2,2-Difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469866
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3-fluoropropyl)guanidine
CID 109470206
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109470515
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(5,5,5-trifluoropentyl)guanidine
CID 109470516
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109470636

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine (CID 109468653) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCC1(CC)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine?
The InChIKey is DKTSHEZWNNSFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3/c1-4-6-7-11-16-13(15-3)17-12-14(5-2)9-8-10-14/h4-12H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine has a molecular weight of 239.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-pentylguanidine is sourced from PubChem (CID 109468653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).