1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine

C21H30N4 — CID 111243533

IUPAC1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCC(Cc1ccccc1)N(C)C
InChIInChI=1S/C21H30N4/c1-17-10-12-19(13-11-17)15-23-21(22-2)24-16-20(25(3)4)14-18-8-6-5-7-9-18/h5-13,20H,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyVFPKXTPSNSZXSN-UHFFFAOYSA-N
MW338.50 g/mol
LogP2.83
Rot. Bonds7

About 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine

1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 111243533) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
PubChem CID111243533
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC Name1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCC(Cc1ccccc1)N(C)C
InChIInChI=1S/C21H30N4/c1-17-10-12-19(13-11-17)15-23-21(22-2)24-16-20(25(3)4)14-18-8-6-5-7-9-18/h5-13,20H,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyVFPKXTPSNSZXSN-UHFFFAOYSA-N
XLogP2.83
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.83
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-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide
CID 110954799
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413111
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109408241
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710350
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896242
1-[2-(dimethylamino)-3-phenylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536011
1-benzyl-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8678665
1-cyclopentyl-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine
CID 110991673
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613837
1-benzyl-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 110954316
tert-butyl N-[2-[[N-[2-(dimethylamino)-3-phenylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884968

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine (CID 111243533) is 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(C)cc1)NCC(Cc1ccccc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is VFPKXTPSNSZXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4/c1-17-10-12-19(13-11-17)15-23-21(22-2)24-16-20(25(3)4)14-18-8-6-5-7-9-18/h5-13,20H,14-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 338.50 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111243533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).