N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide

C9H16N6O2 — CID 123950956

IUPACN-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide
SMILES[H]/N=C(\N)N=C(N)C(=O)N1CCC(NC(C)=O)C1
InChIInChI=1S/C9H16N6O2/c1-5(16)13-6-2-3-15(4-6)8(17)7(10)14-9(11)12/h6H,2-4H2,1H3,(H,13,16)(H5,10,11,12,14)
InChIKeyKMIFWOWTCVZUHX-UHFFFAOYSA-N
MW240.27 g/mol
LogP-2.03
Rot. Bonds1

About N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide

N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide (PubChem CID 123950956) has the molecular formula C9H16N6O2 and a molecular weight of 240.27 g/mol. Its IUPAC name is N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide
PubChem CID123950956
Molecular FormulaC9H16N6O2
Molecular Weight240.27 g/mol
Exact Mass240.13
IUPAC NameN-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide
SMILES[H]/N=C(\N)N=C(N)C(=O)N1CCC(NC(C)=O)C1
InChIInChI=1S/C9H16N6O2/c1-5(16)13-6-2-3-15(4-6)8(17)7(10)14-9(11)12/h6H,2-4H2,1H3,(H,13,16)(H5,10,11,12,14)
InChIKeyKMIFWOWTCVZUHX-UHFFFAOYSA-N
XLogP-2.03
TPSA137.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
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 N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide (CID 123950956) is N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide is [H]/N=C(\N)N=C(N)C(=O)N1CCC(NC(C)=O)C1.
What is the InChIKey of N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide?
The InChIKey is KMIFWOWTCVZUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2/c1-5(16)13-6-2-3-15(4-6)8(17)7(10)14-9(11)12/h6H,2-4H2,1H3,(H,13,16)(H5,10,11,12,14).
What are the key properties of N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide?
N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide has a molecular weight of 240.27 g/mol, XLogP of -2.03, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-carbamimidoyliminoacetyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 123950956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).