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

C16H27N3O2 — CID 110928223

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCOCC
InChIInChI=1S/C16H27N3O2/c1-4-17-16(18-11-6-12-21-5-2)19-13-14-7-9-15(20-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyPPJVXNRULWORCB-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.18
Rot. Bonds9

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

1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 110928223) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID110928223
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCOCC
InChIInChI=1S/C16H27N3O2/c1-4-17-16(18-11-6-12-21-5-2)19-13-14-7-9-15(20-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyPPJVXNRULWORCB-UHFFFAOYSA-N
XLogP2.18
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxypropyl)guanidine
CID 110975009
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111221869
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111456348
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427093
1-(3-ethoxypropyl)-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925238

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine (CID 110928223) is 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is PPJVXNRULWORCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-17-16(18-11-6-12-21-5-2)19-13-14-7-9-15(20-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 293.41 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 110928223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).