1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine

C12H21N5O — CID 116515880

IUPAC1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine
SMILESCCCC/N=C(\NN)Nc1ccc(OCC)nc1
InChIInChI=1S/C12H21N5O/c1-3-5-8-14-12(17-13)16-10-6-7-11(15-9-10)18-4-2/h6-7,9H,3-5,8,13H2,1-2H3,(H2,14,16,17)
InChIKeyHQJNUGHLYVMRBC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.51
Rot. Bonds6

About 1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine

1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine (PubChem CID 116515880) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine
PubChem CID116515880
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine
SMILESCCCC/N=C(\NN)Nc1ccc(OCC)nc1
InChIInChI=1S/C12H21N5O/c1-3-5-8-14-12(17-13)16-10-6-7-11(15-9-10)18-4-2/h6-7,9H,3-5,8,13H2,1-2H3,(H2,14,16,17)
InChIKeyHQJNUGHLYVMRBC-UHFFFAOYSA-N
XLogP1.51
TPSA84.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.51
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-2-cyclopentyl-3-(6-ethoxy-3-pyridinyl)guanidine
CID 116515886
1-amino-2-(3-ethoxypropyl)-3-(6-methyl-3-pyridinyl)guanidine
CID 116516053
1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
CID 116511366
1-amino-2-pentyl-3-phenylguanidine
CID 116511896
1-amino-3-(3,4-diethoxyphenyl)-2-propylguanidine
CID 116512039
1-amino-2-(3-ethoxypropyl)-3-(4-propoxyphenyl)guanidine
CID 116513647
1-amino-2-butyl-3-(2,5-diethoxyphenyl)guanidine
CID 116511806
1-amino-2-(3-ethoxypropyl)-3-pyridin-3-ylguanidine
CID 116511413
1-amino-2-butyl-3-(2-methoxyphenyl)guanidine
CID 116511512
1-amino-3-(4-ethoxyphenyl)-2-ethylguanidine
CID 116511523
(2S)-2-amino-N-(6-ethoxy-3-pyridinyl)pentanamide
CID 107570145
2-ethoxy-N-(6-ethoxy-3-pyridinyl)-2-methylheptanamide
CID 133205772

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine?
The IUPAC name of 1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine (CID 116515880) is 1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine?
The canonical SMILES for 1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine is CCCC/N=C(\NN)Nc1ccc(OCC)nc1.
What is the InChIKey of 1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine?
The InChIKey is HQJNUGHLYVMRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-3-5-8-14-12(17-13)16-10-6-7-11(15-9-10)18-4-2/h6-7,9H,3-5,8,13H2,1-2H3,(H2,14,16,17).
What are the key properties of 1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine?
1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine has a molecular weight of 251.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine is sourced from PubChem (CID 116515880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).