2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C19H32N4 — CID 111387451

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(C)c1
InChIInChI=1S/C19H32N4/c1-16-8-12-23(13-9-16)11-5-10-21-19(20-3)22-15-18-7-4-6-17(2)14-18/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H2,20,21,22)
InChIKeyNAUKYRXVPZGJCQ-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.78
Rot. Bonds6

About 2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111387451) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111387451
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(C)c1
InChIInChI=1S/C19H32N4/c1-16-8-12-23(13-9-16)11-5-10-21-19(20-3)22-15-18-7-4-6-17(2)14-18/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H2,20,21,22)
InChIKeyNAUKYRXVPZGJCQ-UHFFFAOYSA-N
XLogP2.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111387267
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387912
3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111387710
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797418
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386747
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386568
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111797404
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386567
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111387070
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387681
1-(3-methoxypropyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110974215

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111387451) is 2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is NAUKYRXVPZGJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-16-8-12-23(13-9-16)11-5-10-21-19(20-3)22-15-18-7-4-6-17(2)14-18/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 316.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111387451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).