1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

C19H30N6 — CID 111719775

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCc1cnn(C)c1
InChIInChI=1S/C19H30N6/c1-16(24(3)14-17-8-6-5-7-9-17)10-11-21-19(20-2)22-12-18-13-23-25(4)15-18/h5-9,13,15-16H,10-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyRHRNNOYFAPDXLH-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.00
Rot. Bonds8

About 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111719775) has the molecular formula C19H30N6 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111719775
Molecular FormulaC19H30N6
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCc1cnn(C)c1
InChIInChI=1S/C19H30N6/c1-16(24(3)14-17-8-6-5-7-9-17)10-11-21-19(20-2)22-12-18-13-23-25(4)15-18/h5-9,13,15-16H,10-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyRHRNNOYFAPDXLH-UHFFFAOYSA-N
XLogP2.00
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethyl)-3-[3-[benzyl(methyl)amino]butyl]-2-methylguanidine
CID 111719378
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111718990
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718979
4-[[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111719828
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111719256
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111719214
(2S)-2-[benzyl(methyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 95772431
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
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111719775) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCCC(C)N(C)Cc1ccccc1)NCc1cnn(C)c1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is RHRNNOYFAPDXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6/c1-16(24(3)14-17-8-6-5-7-9-17)10-11-21-19(20-2)22-12-18-13-23-25(4)15-18/h5-9,13,15-16H,10-12,14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 342.49 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111719775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).