N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide

C13H21N3O3 — CID 90191313

IUPACN-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide
SMILESC=C(C)NCC(=O)CNCC(=O)NCC(=O)C(=C)C
InChIInChI=1S/C13H21N3O3/c1-9(2)12(18)7-16-13(19)8-14-5-11(17)6-15-10(3)4/h14-15H,1,3,5-8H2,2,4H3,(H,16,19)
InChIKeyNQBLNIOJMSGSBQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.47
Rot. Bonds10

About N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide

N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide (PubChem CID 90191313) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide
PubChem CID90191313
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide
SMILESC=C(C)NCC(=O)CNCC(=O)NCC(=O)C(=C)C
InChIInChI=1S/C13H21N3O3/c1-9(2)12(18)7-16-13(19)8-14-5-11(17)6-15-10(3)4/h14-15H,1,3,5-8H2,2,4H3,(H,16,19)
InChIKeyNQBLNIOJMSGSBQ-UHFFFAOYSA-N
XLogP-0.47
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide?
The IUPAC name of N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide (CID 90191313) is N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide.
What is the SMILES notation for N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide?
The canonical SMILES for N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide is C=C(C)NCC(=O)CNCC(=O)NCC(=O)C(=C)C.
What is the InChIKey of N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide?
The InChIKey is NQBLNIOJMSGSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)12(18)7-16-13(19)8-14-5-11(17)6-15-10(3)4/h14-15H,1,3,5-8H2,2,4H3,(H,16,19).
What are the key properties of N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide?
N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide has a molecular weight of 267.33 g/mol, XLogP of -0.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide is sourced from PubChem (CID 90191313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).