1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine

C13H25N3 — CID 154981800

IUPAC1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine
SMILESCC/C=C(\C)N/C(=N/C=C(C)C)N(C)CC
InChIInChI=1S/C13H25N3/c1-7-9-12(5)15-13(16(6)8-2)14-10-11(3)4/h9-10H,7-8H2,1-6H3,(H,14,15)/b12-9+
InChIKeyZKHCQTDNIKOXBR-FMIVXFBMSA-N
MW223.36 g/mol
LogP3.12
Rot. Bonds4

About 1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine

1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine (PubChem CID 154981800) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine
PubChem CID154981800
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine
SMILESCC/C=C(\C)N/C(=N/C=C(C)C)N(C)CC
InChIInChI=1S/C13H25N3/c1-7-9-12(5)15-13(16(6)8-2)14-10-11(3)4/h9-10H,7-8H2,1-6H3,(H,14,15)/b12-9+
InChIKeyZKHCQTDNIKOXBR-FMIVXFBMSA-N
XLogP3.12
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine?
The IUPAC name of 1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine (CID 154981800) is 1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine.
What is the SMILES notation for 1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine?
The canonical SMILES for 1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine is CC/C=C(\C)N/C(=N/C=C(C)C)N(C)CC.
What is the InChIKey of 1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine?
The InChIKey is ZKHCQTDNIKOXBR-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H25N3/c1-7-9-12(5)15-13(16(6)8-2)14-10-11(3)4/h9-10H,7-8H2,1-6H3,(H,14,15)/b12-9+.
What are the key properties of 1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine?
1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine has a molecular weight of 223.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methyl-2-(2-methylprop-1-enyl)-3-[(E)-pent-2-en-2-yl]guanidine is sourced from PubChem (CID 154981800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).