2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

C21H31N5 — CID 111193074

IUPAC2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(Nc1ccccc1)C(C)C)NCCc1ccccn1
InChIInChI=1S/C21H31N5/c1-4-22-21(24-15-13-18-10-8-9-14-23-18)25-16-20(17(2)3)26-19-11-6-5-7-12-19/h5-12,14,17,20,26H,4,13,15-16H2,1-3H3,(H2,22,24,25)
InChIKeyFJWYWTXUNDWCFM-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.32
Rot. Bonds9

About 2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111193074) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111193074
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(Nc1ccccc1)C(C)C)NCCc1ccccn1
InChIInChI=1S/C21H31N5/c1-4-22-21(24-15-13-18-10-8-9-14-23-18)25-16-20(17(2)3)26-19-11-6-5-7-12-19/h5-12,14,17,20,26H,4,13,15-16H2,1-3H3,(H2,22,24,25)
InChIKeyFJWYWTXUNDWCFM-UHFFFAOYSA-N
XLogP3.32
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(4-methylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111621510
tert-butyl N-[1-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828420
2-(2-anilino-3-methylbutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895621
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191801
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193491
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136
2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111500304
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193796
1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192090
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193412
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111636107

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111193074) is 2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is CCN/C(=N\CC(Nc1ccccc1)C(C)C)NCCc1ccccn1.
What is the InChIKey of 2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is FJWYWTXUNDWCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-4-22-21(24-15-13-18-10-8-9-14-23-18)25-16-20(17(2)3)26-19-11-6-5-7-12-19/h5-12,14,17,20,26H,4,13,15-16H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 353.51 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-3-methylbutyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111193074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).