1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine

C13H28N4 — CID 124732340

IUPAC1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/CCN1CCCC[C@H]1C
InChIInChI=1S/C13H28N4/c1-4-11(2)16-13(14)15-8-10-17-9-6-5-7-12(17)3/h11-12H,4-10H2,1-3H3,(H3,14,15,16)/t11-,12+/m0/s1
InChIKeyJMEQWRBUZDSZMA-NWDGAFQWSA-N
MW240.39 g/mol
LogP1.56
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine

1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine (PubChem CID 124732340) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine
PubChem CID124732340
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/CCN1CCCC[C@H]1C
InChIInChI=1S/C13H28N4/c1-4-11(2)16-13(14)15-8-10-17-9-6-5-7-12(17)3/h11-12H,4-10H2,1-3H3,(H3,14,15,16)/t11-,12+/m0/s1
InChIKeyJMEQWRBUZDSZMA-NWDGAFQWSA-N
XLogP1.56
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 110943562
1-tert-butyl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111056754
2-(3-methylbutyl)-1-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111056738
1-butan-2-yl-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110945459
1-butyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111032905
1-[4-(2-methylpiperidin-1-yl)butyl]-2-propylguanidine;hydroiodide
CID 111060060
ethyl 4-[[N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111056779
1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine
CID 110920662
4-methyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]piperidine-1-carboximidamide
CID 110920148
2-(3-ethoxypropyl)-1-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056765
1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 110920661
1-tert-butyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111060069

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine?
The IUPAC name of 1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine (CID 124732340) is 1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine is CC[C@H](C)N/C(N)=N/CCN1CCCC[C@H]1C.
What is the InChIKey of 1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine?
The InChIKey is JMEQWRBUZDSZMA-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H28N4/c1-4-11(2)16-13(14)15-8-10-17-9-6-5-7-12(17)3/h11-12H,4-10H2,1-3H3,(H3,14,15,16)/t11-,12+/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine?
1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine has a molecular weight of 240.39 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine is sourced from PubChem (CID 124732340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).