1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine

C12H21N5 — CID 116516181

IUPAC1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine
SMILESCCc1cccnc1C/N=C(/NN)NC(C)C
InChIInChI=1S/C12H21N5/c1-4-10-6-5-7-14-11(10)8-15-12(17-13)16-9(2)3/h5-7,9H,4,8,13H2,1-3H3,(H2,15,16,17)
InChIKeyVKSLAQDORAJGRR-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.96
Rot. Bonds4

About 1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine

1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine (PubChem CID 116516181) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine
PubChem CID116516181
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine
SMILESCCc1cccnc1C/N=C(/NN)NC(C)C
InChIInChI=1S/C12H21N5/c1-4-10-6-5-7-14-11(10)8-15-12(17-13)16-9(2)3/h5-7,9H,4,8,13H2,1-3H3,(H2,15,16,17)
InChIKeyVKSLAQDORAJGRR-UHFFFAOYSA-N
XLogP0.96
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3-ethyl-2-pyridinyl)methyl]-3-phenylguanidine
CID 116516182
1-ethyl-2-[(3-ethyl-2-pyridinyl)methyl]guanidine
CID 82739158
N'-[(3-ethyl-2-pyridinyl)methyl]cyclopentanecarboximidamide
CID 82753773
1-amino-3-ethyl-2-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 116515248
2-[(3-ethyl-2-pyridinyl)methylamino]-N'-hydroxypropanimidamide
CID 82739404
2,3-diethylpyridine
CID 14747123
3-amino-N-[(3-ethyl-2-pyridinyl)methyl]butanamide
CID 82738689
1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111124552
1-amino-3-propan-2-yl-2-(1,3-thiazol-4-ylmethyl)guanidine
CID 104886166
2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine
CID 111050722
2-amino-N-[(3-ethyl-2-pyridinyl)methyl]-3-methoxypropanamide
CID 82738332
2-cyano-N-[(3-ethyl-2-pyridinyl)methyl]propanamide
CID 82737778

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine (CID 116516181) is 1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine is CCc1cccnc1C/N=C(/NN)NC(C)C.
What is the InChIKey of 1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine?
The InChIKey is VKSLAQDORAJGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-4-10-6-5-7-14-11(10)8-15-12(17-13)16-9(2)3/h5-7,9H,4,8,13H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine?
1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine has a molecular weight of 235.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3-ethyl-2-pyridinyl)methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 116516181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).