3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine

C15H35N5O — CID 102999159

IUPAC3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine
SMILESCCOCCC/N=C(/NN)N(CC)CCCN(CC)CC
InChIInChI=1S/C15H35N5O/c1-5-19(6-2)12-10-13-20(7-3)15(18-16)17-11-9-14-21-8-4/h5-14,16H2,1-4H3,(H,17,18)
InChIKeyNPYNJBLCQISNGD-UHFFFAOYSA-N
MW301.48 g/mol
LogP1.29
Rot. Bonds12

About 3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine

3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine (PubChem CID 102999159) has the molecular formula C15H35N5O and a molecular weight of 301.48 g/mol. Its IUPAC name is 3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine.

Molecular Properties

Compound Name3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine
PubChem CID102999159
Molecular FormulaC15H35N5O
Molecular Weight301.48 g/mol
Exact Mass301.28
IUPAC Name3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine
SMILESCCOCCC/N=C(/NN)N(CC)CCCN(CC)CC
InChIInChI=1S/C15H35N5O/c1-5-19(6-2)12-10-13-20(7-3)15(18-16)17-11-9-14-21-8-4/h5-14,16H2,1-4H3,(H,17,18)
InChIKeyNPYNJBLCQISNGD-UHFFFAOYSA-N
XLogP1.29
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 51.29
H-Bond Donors ≤ 52
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 3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine?
The IUPAC name of 3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine (CID 102999159) is 3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine.
What is the SMILES notation for 3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine?
The canonical SMILES for 3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine is CCOCCC/N=C(/NN)N(CC)CCCN(CC)CC.
What is the InChIKey of 3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine?
The InChIKey is NPYNJBLCQISNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H35N5O/c1-5-19(6-2)12-10-13-20(7-3)15(18-16)17-11-9-14-21-8-4/h5-14,16H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine?
3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine has a molecular weight of 301.48 g/mol, XLogP of 1.29, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine is sourced from PubChem (CID 102999159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).