1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine

C14H21N3O — CID 110988618

IUPAC1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NC1CC1
InChIInChI=1S/C14H21N3O/c1-3-15-14(17-12-6-7-12)16-10-11-4-8-13(18-2)9-5-11/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H2,15,16,17)
InChIKeyATIMKBGWCQWNEK-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.91
Rot. Bonds5

About 1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine

1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 110988618) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID110988618
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NC1CC1
InChIInChI=1S/C14H21N3O/c1-3-15-14(17-12-6-7-12)16-10-11-4-8-13(18-2)9-5-11/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H2,15,16,17)
InChIKeyATIMKBGWCQWNEK-UHFFFAOYSA-N
XLogP1.91
TPSA45.65 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 ≤ 51.91
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-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-cyclopropyl-3-ethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111759454
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
1-cyclopropyl-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110989461
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111182878
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111189227
1-cyclopropyl-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 110989321
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
1-cyclopropyl-3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 110989094

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine (CID 110988618) is 1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is ATIMKBGWCQWNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-15-14(17-12-6-7-12)16-10-11-4-8-13(18-2)9-5-11/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 247.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 110988618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).