1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide

C8H17N4- — CID 21018795

IUPAC1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide
SMILES[H]/N=C(\N)N1CCC(CC(C)[NH-])C1
InChIInChI=1S/C8H17N4/c1-6(9)4-7-2-3-12(5-7)8(10)11/h6-7,9H,2-5H2,1H3,(H3,10,11)/q-1
InChIKeyKQQKPVWHZCXTIG-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.03
Rot. Bonds2

About 1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide

1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide (PubChem CID 21018795) has the molecular formula C8H17N4- and a molecular weight of 169.25 g/mol. Its IUPAC name is 1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide.

Molecular Properties

Compound Name1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide
PubChem CID21018795
Molecular FormulaC8H17N4-
Molecular Weight169.25 g/mol
Exact Mass169.15
IUPAC Name1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide
SMILES[H]/N=C(\N)N1CCC(CC(C)[NH-])C1
InChIInChI=1S/C8H17N4/c1-6(9)4-7-2-3-12(5-7)8(10)11/h6-7,9H,2-5H2,1H3,(H3,10,11)/q-1
InChIKeyKQQKPVWHZCXTIG-UHFFFAOYSA-N
XLogP1.03
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide?
The IUPAC name of 1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide (CID 21018795) is 1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide.
What is the SMILES notation for 1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide?
The canonical SMILES for 1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide is [H]/N=C(\N)N1CCC(CC(C)[NH-])C1.
What is the InChIKey of 1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide?
The InChIKey is KQQKPVWHZCXTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N4/c1-6(9)4-7-2-3-12(5-7)8(10)11/h6-7,9H,2-5H2,1H3,(H3,10,11)/q-1.
What are the key properties of 1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide?
1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide has a molecular weight of 169.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carbamimidoylpyrrolidin-3-yl)propan-2-ylazanide is sourced from PubChem (CID 21018795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).