N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C10H16N4O3 — CID 21135498

IUPACN-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNCNCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C10H16N4O3/c11-7-12-4-5-13-8(15)3-6-14-9(16)1-2-10(14)17/h1-2,12H,3-7,11H2,(H,13,15)
InChIKeyBSTXJSSGXDXEFC-UHFFFAOYSA-N
MW240.26 g/mol
LogP-2.08
Rot. Bonds7

About N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 21135498) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID21135498
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC NameN-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNCNCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C10H16N4O3/c11-7-12-4-5-13-8(15)3-6-14-9(16)1-2-10(14)17/h1-2,12H,3-7,11H2,(H,13,15)
InChIKeyBSTXJSSGXDXEFC-UHFFFAOYSA-N
XLogP-2.08
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride
CID 144854244
1-[3-[2-(2-Aminoethylamino)ethylamino]propyl]pyrrole-2,5-dione
CID 91552481
N-(((1-Oxo-3-((2-(2-oxoimidazolidin-1-yl)ethyl)amino)propyl)amino)methyl)acrylamide
CID 3024600
1-[2-[3-(Methylamino)propylamino]ethyl]pyrrole-2,5-dione
CID 20666018
1-[[3-(Methylamino)propylamino]methyl]pyrrole-2,5-dione
CID 20666019
3-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]propanamide
CID 21135495
3-(2,5-dioxopyrrol-1-yl)-N-ethylpropanamide
CID 21299486
3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide
CID 21299489
N-(2-amino-2-oxoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 21299691
N-[2-(aminomethoxyamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 23526547
N-(2-azidoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 44155660
N-(2-Aminoethyl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamide
CID 51341002

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 21135498) is N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is NCNCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is BSTXJSSGXDXEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c11-7-12-4-5-13-8(15)3-6-14-9(16)1-2-10(14)17/h1-2,12H,3-7,11H2,(H,13,15).
What are the key properties of N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 240.26 g/mol, XLogP of -2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethylamino)ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 21135498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).