3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine

C12H23N3 — CID 99780291

IUPAC3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CC)NC1CC1
InChIInChI=1S/C12H23N3/c1-4-6-7-10-15(3)12(13-5-2)14-11-8-9-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyKEJAZOBVHABFOV-UHFFFAOYSA-N
MW209.34 g/mol
LogP2.01
Rot. Bonds6

About 3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine

3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine (PubChem CID 99780291) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine
PubChem CID99780291
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CC)NC1CC1
InChIInChI=1S/C12H23N3/c1-4-6-7-10-15(3)12(13-5-2)14-11-8-9-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyKEJAZOBVHABFOV-UHFFFAOYSA-N
XLogP2.01
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine (CID 99780291) is 3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\CC)NC1CC1.
What is the InChIKey of 3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine?
The InChIKey is KEJAZOBVHABFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-4-6-7-10-15(3)12(13-5-2)14-11-8-9-11/h4,11H,1,5-10H2,2-3H3,(H,13,14).
What are the key properties of 3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine?
3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine has a molecular weight of 209.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-ethyl-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 99780291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).