1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine

C21H31N5O — CID 111719214

IUPAC1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1ccnc(OC)c1
InChIInChI=1S/C21H31N5O/c1-17(26(3)16-18-8-6-5-7-9-18)10-12-24-21(22-2)25-15-19-11-13-23-20(14-19)27-4/h5-9,11,13-14,17H,10,12,15-16H2,1-4H3,(H2,22,24,25)
InChIKeyONKVXRCVIPCEAB-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.67
Rot. Bonds9

About 1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine

1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111719214) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
PubChem CID111719214
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1ccnc(OC)c1
InChIInChI=1S/C21H31N5O/c1-17(26(3)16-18-8-6-5-7-9-18)10-12-24-21(22-2)25-15-19-11-13-23-20(14-19)27-4/h5-9,11,13-14,17H,10,12,15-16H2,1-4H3,(H2,22,24,25)
InChIKeyONKVXRCVIPCEAB-UHFFFAOYSA-N
XLogP2.67
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.67
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-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111719271
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111719082
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228262
1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111719389
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111719845
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171902
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]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111719596
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111719775
4-[[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111719828
1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111719763

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine (CID 111719214) is 1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine is C/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1ccnc(OC)c1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is ONKVXRCVIPCEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-17(26(3)16-18-8-6-5-7-9-18)10-12-24-21(22-2)25-15-19-11-13-23-20(14-19)27-4/h5-9,11,13-14,17H,10,12,15-16H2,1-4H3,(H2,22,24,25).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine?
1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 369.51 g/mol, XLogP of 2.67, 9 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]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111719214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).