2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine

C16H28N4 — CID 111151774

IUPAC2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine
SMILESCCCC/N=C(\NCC)NCCN(C)c1ccccc1
InChIInChI=1S/C16H28N4/c1-4-6-12-18-16(17-5-2)19-13-14-20(3)15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H2,17,18,19)
InChIKeyGEGFFSHMZNOWGW-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.48
Rot. Bonds8

About 2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine

2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine (PubChem CID 111151774) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine
PubChem CID111151774
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine
SMILESCCCC/N=C(\NCC)NCCN(C)c1ccccc1
InChIInChI=1S/C16H28N4/c1-4-6-12-18-16(17-5-2)19-13-14-20(3)15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H2,17,18,19)
InChIKeyGEGFFSHMZNOWGW-UHFFFAOYSA-N
XLogP2.48
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110924966
1-ethyl-3-(3-methoxypropyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110974626
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(N-methylanilino)butyl]guanidine
CID 111665076
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147742
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 109417915
1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111149833
2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine
CID 111037444
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348113
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933243
1-ethyl-3-[4-(N-methylanilino)butyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178259
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147486
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[3-(N-methylanilino)propyl]guanidine
CID 111278119

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine?
The IUPAC name of 2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine (CID 111151774) is 2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine?
The canonical SMILES for 2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine is CCCC/N=C(\NCC)NCCN(C)c1ccccc1.
What is the InChIKey of 2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine?
The InChIKey is GEGFFSHMZNOWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-4-6-12-18-16(17-5-2)19-13-14-20(3)15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine?
2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine has a molecular weight of 276.43 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine is sourced from PubChem (CID 111151774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).