1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine

C17H21N3 — CID 95761097

IUPAC1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
SMILESC/N=C(\NCc1ccccc1)N[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21N3/c1-14(16-11-7-4-8-12-16)20-17(18-2)19-13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H2,18,19,20)/t14-/m0/s1
InChIKeyIHBXLRPTZNCFSW-AWEZNQCLSA-N
MW267.38 g/mol
LogP3.11
Rot. Bonds4

About 1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine

1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine (PubChem CID 95761097) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
PubChem CID95761097
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
SMILESC/N=C(\NCc1ccccc1)N[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21N3/c1-14(16-11-7-4-8-12-16)20-17(18-2)19-13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H2,18,19,20)/t14-/m0/s1
InChIKeyIHBXLRPTZNCFSW-AWEZNQCLSA-N
XLogP3.11
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(4-fluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949028
1-ethyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948658
1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947962
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine
CID 110949090
2-methyl-1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110949282
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948013
N-[3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 110949688
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(1-phenylethyl)guanidine
CID 110948634
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948075
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950095

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine (CID 95761097) is 1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine is C/N=C(\NCc1ccccc1)N[C@@H](C)c1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine?
The InChIKey is IHBXLRPTZNCFSW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3/c1-14(16-11-7-4-8-12-16)20-17(18-2)19-13-15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H2,18,19,20)/t14-/m0/s1.
What are the key properties of 1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine?
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine has a molecular weight of 267.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine is sourced from PubChem (CID 95761097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).