2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine

C14H21N3O — CID 95292400

IUPAC2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
SMILESCc1ccc(C/N=C(\N)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C14H21N3O/c1-11-4-6-12(7-5-11)9-16-14(15)17-10-13-3-2-8-18-13/h4-7,13H,2-3,8-10H2,1H3,(H3,15,16,17)/t13-/m0/s1
InChIKeyZMWDMFLOQJWQKN-ZDUSSCGKSA-N
MW247.34 g/mol
LogP1.58
Rot. Bonds4

About 2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine

2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine (PubChem CID 95292400) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
PubChem CID95292400
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
SMILESCc1ccc(C/N=C(\N)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C14H21N3O/c1-11-4-6-12(7-5-11)9-16-14(15)17-10-13-3-2-8-18-13/h4-7,13H,2-3,8-10H2,1H3,(H3,15,16,17)/t13-/m0/s1
InChIKeyZMWDMFLOQJWQKN-ZDUSSCGKSA-N
XLogP1.58
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.58
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

2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122082138
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110916714
1-(cyclobutylmethyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072803
1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 95766827
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110918021
2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120581676
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120913497
1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072757
2-(4-methylphenyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
CID 112991346
2-(2-hydroxy-2-phenylpropyl)-1-(oxolan-2-ylmethyl)guanidine
CID 111335963
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111109013

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine (CID 95292400) is 2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine is Cc1ccc(C/N=C(\N)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine?
The InChIKey is ZMWDMFLOQJWQKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-4-6-12(7-5-11)9-16-14(15)17-10-13-3-2-8-18-13/h4-7,13H,2-3,8-10H2,1H3,(H3,15,16,17)/t13-/m0/s1.
What are the key properties of 2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine?
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine has a molecular weight of 247.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine is sourced from PubChem (CID 95292400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).