1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C21H31N5 — CID 111719596

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C21H31N5/c1-18(26(3)17-19-9-5-4-6-10-19)12-15-24-21(22-2)25-16-13-20-11-7-8-14-23-20/h4-11,14,18H,12-13,15-17H2,1-3H3,(H2,22,24,25)
InChIKeyKSRLRSRNMXUUEU-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.70
Rot. Bonds9

About 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111719596) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111719596
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C21H31N5/c1-18(26(3)17-19-9-5-4-6-10-19)12-15-24-21(22-2)25-16-13-20-11-7-8-14-23-20/h4-11,14,18H,12-13,15-17H2,1-3H3,(H2,22,24,25)
InChIKeyKSRLRSRNMXUUEU-UHFFFAOYSA-N
XLogP2.70
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
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-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194186
2-methyl-1-(3-phenylbutyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111193666
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194185
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191380
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192223
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962
1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 111545474
1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111719214

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111719596) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)NCCC(C)N(C)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is KSRLRSRNMXUUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-18(26(3)17-19-9-5-4-6-10-19)12-15-24-21(22-2)25-16-13-20-11-7-8-14-23-20/h4-11,14,18H,12-13,15-17H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 353.51 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111719596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).