1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine

C16H28N4O — CID 116514487

IUPAC1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine
SMILESCCOCCC/N=C(\NN)NC(C)CCc1ccccc1
InChIInChI=1S/C16H28N4O/c1-3-21-13-7-12-18-16(20-17)19-14(2)10-11-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13,17H2,1-2H3,(H2,18,19,20)
InChIKeyQJCJSCJRTKWVEG-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.84
Rot. Bonds9

About 1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine

1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 116514487) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine
PubChem CID116514487
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine
SMILESCCOCCC/N=C(\NN)NC(C)CCc1ccccc1
InChIInChI=1S/C16H28N4O/c1-3-21-13-7-12-18-16(20-17)19-14(2)10-11-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13,17H2,1-2H3,(H2,18,19,20)
InChIKeyQJCJSCJRTKWVEG-UHFFFAOYSA-N
XLogP1.84
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.84
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

2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172620
1-amino-3-[1-(diethylamino)propan-2-yl]-2-(3-ethoxypropyl)guanidine
CID 104885036
1-amino-2-(2-phenylethyl)-3-propan-2-ylguanidine
CID 116512281
1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine
CID 116514349
1-amino-2-(3-ethoxypropyl)-3-[1-(4-fluorophenyl)ethyl]guanidine
CID 116513978
1-amino-3-(1-phenylpropan-2-yl)-2-propylguanidine
CID 116515035
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
1-amino-3-(3-ethoxypropyl)-2-(3-phenoxypropyl)guanidine
CID 116513377
3-ethoxy-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7372940
2-[[N-amino-N'-(3-ethoxypropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 104885638
1-amino-3-(2,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512527
2-[[N-amino-N'-(3-ethoxypropyl)carbamimidoyl]amino]-N-cyclopropylpropanamide
CID 104888226

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine (CID 116514487) is 1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine is CCOCCC/N=C(\NN)NC(C)CCc1ccccc1.
What is the InChIKey of 1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is QJCJSCJRTKWVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-3-21-13-7-12-18-16(20-17)19-14(2)10-11-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13,17H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine?
1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 292.43 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 116514487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).