2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine

C14H21N3O — CID 98435856

IUPAC2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)N[C@@H]2C[C@@H]2C)cc1
InChIInChI=1S/C14H21N3O/c1-10-9-13(10)17-14(15)16-8-7-11-3-5-12(18-2)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H3,15,16,17)/t10-,13+/m0/s1
InChIKeyQZOBASIIJGHBEO-GXFFZTMASA-N
MW247.34 g/mol
LogP1.55
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine

2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine (PubChem CID 98435856) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine
PubChem CID98435856
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)N[C@@H]2C[C@@H]2C)cc1
InChIInChI=1S/C14H21N3O/c1-10-9-13(10)17-14(15)16-8-7-11-3-5-12(18-2)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H3,15,16,17)/t10-,13+/m0/s1
InChIKeyQZOBASIIJGHBEO-GXFFZTMASA-N
XLogP1.55
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.55
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-cyclopropyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 75418892
1-cyclopentyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 55063965
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
N'-[2-(4-methoxyphenyl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110919473
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111818931
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046099
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111089118
N'-[2-(4-methoxyphenyl)ethyl]benzenecarboximidamide
CID 62048855
1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111086530

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine (CID 98435856) is 2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine is COc1ccc(CC/N=C(\N)N[C@@H]2C[C@@H]2C)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine?
The InChIKey is QZOBASIIJGHBEO-GXFFZTMASA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-9-13(10)17-14(15)16-8-7-11-3-5-12(18-2)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H3,15,16,17)/t10-,13+/m0/s1.
What are the key properties of 2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine?
2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine has a molecular weight of 247.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine is sourced from PubChem (CID 98435856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).