1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine

C16H27N5O — CID 12774390

IUPAC1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
SMILESNN/C(N)=N/CCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C16H27N5O/c17-16(20-18)19-8-5-11-22-15-7-4-6-14(12-15)13-21-9-2-1-3-10-21/h4,6-7,12H,1-3,5,8-11,13,18H2,(H3,17,19,20)
InChIKeySKMBMIRKHLMCCK-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.22
Rot. Bonds7

About 1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine

1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine (PubChem CID 12774390) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine.

Molecular Properties

Compound Name1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
PubChem CID12774390
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
SMILESNN/C(N)=N/CCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C16H27N5O/c17-16(20-18)19-8-5-11-22-15-7-4-6-14(12-15)13-21-9-2-1-3-10-21/h4,6-7,12H,1-3,5,8-11,13,18H2,(H3,17,19,20)
InChIKeySKMBMIRKHLMCCK-UHFFFAOYSA-N
XLogP1.22
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.22
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

3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 15179485
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
4-[3-(piperidin-1-ylmethyl)phenoxy]-N'-sulfamoylbutanimidamide
CID 70476420
2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54426602
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
CID 67876271
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
N-[5-[3-(piperidin-1-ylmethyl)phenoxy]pentan-2-yloxy]acetamide
CID 20567118
N-[[1-amino-5-[3-(piperidin-1-ylmethyl)phenoxy]pentylidene]amino]acetamide;benzene
CID 70549733
2-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzene-1,2-dicarboxamide
CID 20567167
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The IUPAC name of 1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine (CID 12774390) is 1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine.
What is the SMILES notation for 1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The canonical SMILES for 1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine is NN/C(N)=N/CCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
The InChIKey is SKMBMIRKHLMCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c17-16(20-18)19-8-5-11-22-15-7-4-6-14(12-15)13-21-9-2-1-3-10-21/h4,6-7,12H,1-3,5,8-11,13,18H2,(H3,17,19,20).
What are the key properties of 1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine?
1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine has a molecular weight of 305.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine is sourced from PubChem (CID 12774390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).