1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine

C13H22N4O — CID 116513509

IUPAC1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine
SMILESCOCCN/C(=N\CCCc1ccccc1)NN
InChIInChI=1S/C13H22N4O/c1-18-11-10-16-13(17-14)15-9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,14H2,1H3,(H2,15,16,17)
InChIKeyDNVQGLLHAVMYMO-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.67
Rot. Bonds7

About 1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine

1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine (PubChem CID 116513509) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine
PubChem CID116513509
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine
SMILESCOCCN/C(=N\CCCc1ccccc1)NN
InChIInChI=1S/C13H22N4O/c1-18-11-10-16-13(17-14)15-9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,14H2,1H3,(H2,15,16,17)
InChIKeyDNVQGLLHAVMYMO-UHFFFAOYSA-N
XLogP0.67
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-benzyl-3-(2-methoxyethyl)guanidine
CID 116511560
1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine
CID 116513779
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110942179
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-methoxyethyl)guanidine
CID 111790084
1-amino-3-[2-(2-methoxyphenyl)ethyl]-2-(3-methoxypropyl)guanidine
CID 106262762
1-amino-3-(2-methoxyethyl)-2-(4-methylpentyl)guanidine
CID 104885989
1-amino-3-ethyl-2-(2-phenylethyl)guanidine
CID 116512277
1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 116511044
1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine
CID 104888522
1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
CID 116512075
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111544479
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine?
The IUPAC name of 1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine (CID 116513509) is 1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine is COCCN/C(=N\CCCc1ccccc1)NN.
What is the InChIKey of 1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine?
The InChIKey is DNVQGLLHAVMYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-18-11-10-16-13(17-14)15-9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine?
1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine has a molecular weight of 250.35 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine is sourced from PubChem (CID 116513509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).