2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine

C12H26N4O — CID 59834104

IUPAC2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine
SMILESCC(C)(C)N[C@@H](CN=C(N)N)C(=O)C(C)(C)C
InChIInChI=1S/C12H26N4O/c1-11(2,3)9(17)8(7-15-10(13)14)16-12(4,5)6/h8,16H,7H2,1-6H3,(H4,13,14,15)/t8-/m0/s1
InChIKeyYBMSUYGJFOQPDG-QMMMGPOBSA-N
MW242.37 g/mol
LogP0.63
Rot. Bonds4

About 2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine

2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine (PubChem CID 59834104) has the molecular formula C12H26N4O and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine.

Molecular Properties

Compound Name2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine
PubChem CID59834104
Molecular FormulaC12H26N4O
Molecular Weight242.37 g/mol
Exact Mass242.21
IUPAC Name2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine
SMILESCC(C)(C)N[C@@H](CN=C(N)N)C(=O)C(C)(C)C
InChIInChI=1S/C12H26N4O/c1-11(2,3)9(17)8(7-15-10(13)14)16-12(4,5)6/h8,16H,7H2,1-6H3,(H4,13,14,15)/t8-/m0/s1
InChIKeyYBMSUYGJFOQPDG-QMMMGPOBSA-N
XLogP0.63
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine?
The IUPAC name of 2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine (CID 59834104) is 2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine.
What is the SMILES notation for 2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine?
The canonical SMILES for 2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine is CC(C)(C)N[C@@H](CN=C(N)N)C(=O)C(C)(C)C.
What is the InChIKey of 2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine?
The InChIKey is YBMSUYGJFOQPDG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H26N4O/c1-11(2,3)9(17)8(7-15-10(13)14)16-12(4,5)6/h8,16H,7H2,1-6H3,(H4,13,14,15)/t8-/m0/s1.
What are the key properties of 2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine?
2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine has a molecular weight of 242.37 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]guanidine is sourced from PubChem (CID 59834104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).