3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide

C9H14N4O3 — CID 174479454

IUPAC3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNCCNC(=O)CC(N)N1C(=O)C=CC1=O
InChIInChI=1S/C9H14N4O3/c10-3-4-12-7(14)5-6(11)13-8(15)1-2-9(13)16/h1-2,6H,3-5,10-11H2,(H,12,14)
InChIKeyKDMVZSVEKHTFHG-UHFFFAOYSA-N
MW226.24 g/mol
LogP-2.34
Rot. Bonds5

About 3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide

3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 174479454) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound Name3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID174479454
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNCCNC(=O)CC(N)N1C(=O)C=CC1=O
InChIInChI=1S/C9H14N4O3/c10-3-4-12-7(14)5-6(11)13-8(15)1-2-9(13)16/h1-2,6H,3-5,10-11H2,(H,12,14)
InChIKeyKDMVZSVEKHTFHG-UHFFFAOYSA-N
XLogP-2.34
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-2.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of 3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 174479454) is 3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for 3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for 3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide is NCCNC(=O)CC(N)N1C(=O)C=CC1=O.
What is the InChIKey of 3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is KDMVZSVEKHTFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c10-3-4-12-7(14)5-6(11)13-8(15)1-2-9(13)16/h1-2,6H,3-5,10-11H2,(H,12,14).
What are the key properties of 3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 226.24 g/mol, XLogP of -2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 174479454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).