2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine

C9H19N5O2 — CID 59123895

IUPAC2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine
SMILESCC(=O)N1CC[C@H](NCOCN=C(N)N)C1
InChIInChI=1S/C9H19N5O2/c1-7(15)14-3-2-8(4-14)12-5-16-6-13-9(10)11/h8,12H,2-6H2,1H3,(H4,10,11,13)/t8-/m0/s1
InChIKeyUZYBQWUPDBSXSV-QMMMGPOBSA-N
MW229.28 g/mol
LogP-1.60
Rot. Bonds5

About 2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine

2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine (PubChem CID 59123895) has the molecular formula C9H19N5O2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine.

Molecular Properties

Compound Name2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine
PubChem CID59123895
Molecular FormulaC9H19N5O2
Molecular Weight229.28 g/mol
Exact Mass229.15
IUPAC Name2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine
SMILESCC(=O)N1CC[C@H](NCOCN=C(N)N)C1
InChIInChI=1S/C9H19N5O2/c1-7(15)14-3-2-8(4-14)12-5-16-6-13-9(10)11/h8,12H,2-6H2,1H3,(H4,10,11,13)/t8-/m0/s1
InChIKeyUZYBQWUPDBSXSV-QMMMGPOBSA-N
XLogP-1.60
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine with MolForge

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Related Compounds

2-(diaminomethylideneamino)-N-(1-formylpyrrolidin-3-yl)-N-methylpropanamide
CID 53874859
4-(aminomethylideneamino)-N-(1-formylpyrrolidin-3-yl)butanamide
CID 53898968
4-(diaminomethylideneamino)-N-(1-formylpyrrolidin-3-yl)butanamide
CID 53916501
2-(aminomethylideneamino)-N-(1-formylpyrrolidin-3-yl)-N-methylpropanamide
CID 53924012
2-(diaminomethylideneamino)-N-(1-formylpyrrolidin-3-yl)-N-methylacetamide
CID 53971483
2-(1-Propanoylpyrrolidin-3-yl)guanidine
CID 53982605
2-[[amino(dimethylamino)methylidene]amino]-N-(1-formylpyrrolidin-3-yl)acetamide
CID 54186495
4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)butanamide
CID 54193019
N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide
CID 123950956
2-(diaminomethylideneamino)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 140991929
1-(1-Acetylpyrrolidin-3-yl)-2-methylguanidine
CID 167021809
ethane;methoxymethane;N-(1-methylpyrrolidin-3-yl)acetamide
CID 169228912

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine?
The IUPAC name of 2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine (CID 59123895) is 2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine.
What is the SMILES notation for 2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine?
The canonical SMILES for 2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine is CC(=O)N1CC[C@H](NCOCN=C(N)N)C1.
What is the InChIKey of 2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine?
The InChIKey is UZYBQWUPDBSXSV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19N5O2/c1-7(15)14-3-2-8(4-14)12-5-16-6-13-9(10)11/h8,12H,2-6H2,1H3,(H4,10,11,13)/t8-/m0/s1.
What are the key properties of 2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine?
2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine has a molecular weight of 229.28 g/mol, XLogP of -1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methoxymethyl]guanidine is sourced from PubChem (CID 59123895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).