1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine

C13H22N4O2 — CID 116513779

IUPAC1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine
SMILESCOCCC/N=C(\NN)NCCOc1ccccc1
InChIInChI=1S/C13H22N4O2/c1-18-10-5-8-15-13(17-14)16-9-11-19-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,14H2,1H3,(H2,15,16,17)
InChIKeyRNSRHBCVZNPFDR-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.51
Rot. Bonds8

About 1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine

1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine (PubChem CID 116513779) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine
PubChem CID116513779
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine
SMILESCOCCC/N=C(\NN)NCCOc1ccccc1
InChIInChI=1S/C13H22N4O2/c1-18-10-5-8-15-13(17-14)16-9-11-19-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,14H2,1H3,(H2,15,16,17)
InChIKeyRNSRHBCVZNPFDR-UHFFFAOYSA-N
XLogP0.51
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-(3-ethoxypropyl)-2-(3-phenoxypropyl)guanidine
CID 116513377
1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine
CID 116513509
1-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005999
1-amino-3-[2-(2-methoxyphenyl)ethyl]-2-(3-methoxypropyl)guanidine
CID 106262762
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974665
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111005539
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-phenoxypropyl)guanidine
CID 111418357
1-amino-2-benzyl-3-(2-methoxyethyl)guanidine
CID 116511560
2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate
CID 104888085
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005538
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110975280
ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
CID 111005438

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine (CID 116513779) is 1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine is COCCC/N=C(\NN)NCCOc1ccccc1.
What is the InChIKey of 1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine?
The InChIKey is RNSRHBCVZNPFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-18-10-5-8-15-13(17-14)16-9-11-19-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine?
1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine has a molecular weight of 266.34 g/mol, XLogP of 0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 116513779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).