1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C14H31N5O — CID 104883003

IUPAC1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCOCCC/N=C(\NN)NCCCN1CCCCC1C
InChIInChI=1S/C14H31N5O/c1-13-7-3-4-10-19(13)11-5-8-16-14(18-15)17-9-6-12-20-2/h13H,3-12,15H2,1-2H3,(H2,16,17,18)
InChIKeyHJFAGBHZZRAWHX-UHFFFAOYSA-N
MW285.44 g/mol
LogP0.70
Rot. Bonds8

About 1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 104883003) has the molecular formula C14H31N5O and a molecular weight of 285.44 g/mol. Its IUPAC name is 1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID104883003
Molecular FormulaC14H31N5O
Molecular Weight285.44 g/mol
Exact Mass285.25
IUPAC Name1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCOCCC/N=C(\NN)NCCCN1CCCCC1C
InChIInChI=1S/C14H31N5O/c1-13-7-3-4-10-19(13)11-5-8-16-14(18-15)17-9-6-12-20-2/h13H,3-12,15H2,1-2H3,(H2,16,17,18)
InChIKeyHJFAGBHZZRAWHX-UHFFFAOYSA-N
XLogP0.70
TPSA74.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 50.70
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 104883003) is 1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is COCCC/N=C(\NN)NCCCN1CCCCC1C.
What is the InChIKey of 1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is HJFAGBHZZRAWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N5O/c1-13-7-3-4-10-19(13)11-5-8-16-14(18-15)17-9-6-12-20-2/h13H,3-12,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-amino-2-(3-methoxypropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 285.44 g/mol, XLogP of 0.70, 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-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 104883003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).