1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

C17H28N4 — CID 51116821

IUPAC1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc(CN2CCCC(C)C2)cc1
InChIInChI=1S/C17H28N4/c1-14-5-4-10-21(12-14)13-16-8-6-15(7-9-16)11-20-17(18-2)19-3/h6-9,14H,4-5,10-13H2,1-3H3,(H2,18,19,20)
InChIKeyMETLRWNPROJEPJ-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.21
Rot. Bonds4

About 1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 51116821) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID51116821
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc(CN2CCCC(C)C2)cc1
InChIInChI=1S/C17H28N4/c1-14-5-4-10-21(12-14)13-16-8-6-15(7-9-16)11-20-17(18-2)19-3/h6-9,14H,4-5,10-13H2,1-3H3,(H2,18,19,20)
InChIKeyMETLRWNPROJEPJ-UHFFFAOYSA-N
XLogP2.21
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110964107
2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979551
N-tert-butyl-2-[[N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384504
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,3-dimethylguanidine
CID 110915941
4-ethoxy-N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111959067
1-[(4-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111130729
1,2-dimethyl-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]guanidine
CID 124732350
2-ethyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 60556525
1-amino-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclohexane-1-carboxamide
CID 119845495
N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741553
1-[(4-methylphenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43917349
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (CID 51116821) is 1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(\NC)NCc1ccc(CN2CCCC(C)C2)cc1.
What is the InChIKey of 1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is METLRWNPROJEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-14-5-4-10-21(12-14)13-16-8-6-15(7-9-16)11-20-17(18-2)19-3/h6-9,14H,4-5,10-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 51116821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).