1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine

C22H32N4 — CID 111659420

IUPAC1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
SMILESC/N=C(/NCc1cccc(CN(C)C)c1)NCC(C)c1cccc(C)c1
InChIInChI=1S/C22H32N4/c1-17-8-6-11-21(12-17)18(2)14-24-22(23-3)25-15-19-9-7-10-20(13-19)16-26(4)5/h6-13,18H,14-16H2,1-5H3,(H2,23,24,25)
InChIKeyIEBPWOGIAYEBLS-UHFFFAOYSA-N
MW352.53 g/mol
LogP3.53
Rot. Bonds7

About 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine (PubChem CID 111659420) has the molecular formula C22H32N4 and a molecular weight of 352.53 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
PubChem CID111659420
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
SMILESC/N=C(/NCc1cccc(CN(C)C)c1)NCC(C)c1cccc(C)c1
InChIInChI=1S/C22H32N4/c1-17-8-6-11-21(12-17)18(2)14-24-22(23-3)25-15-19-9-7-10-20(13-19)16-26(4)5/h6-13,18H,14-16H2,1-5H3,(H2,23,24,25)
InChIKeyIEBPWOGIAYEBLS-UHFFFAOYSA-N
XLogP3.53
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.53
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-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342226
1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659647
3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111659277
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111901051
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659621
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703623
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111660001
1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659780
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247310
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111659373
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111660008

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine (CID 111659420) is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine is C/N=C(/NCc1cccc(CN(C)C)c1)NCC(C)c1cccc(C)c1.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The InChIKey is IEBPWOGIAYEBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4/c1-17-8-6-11-21(12-17)18(2)14-24-22(23-3)25-15-19-9-7-10-20(13-19)16-26(4)5/h6-13,18H,14-16H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine has a molecular weight of 352.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111659420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).