N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide

C8H13N3O2 — CID 87509338

IUPACN-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)(N)NC(=O)C=C
InChIInChI=1S/C8H13N3O2/c1-4-6(12)10-8(3,9)11-7(13)5-2/h4-5H,1-2,9H2,3H3,(H,10,12)(H,11,13)
InChIKeyJETHAIPCQMJOJT-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.78
Rot. Bonds4

About N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide

N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide (PubChem CID 87509338) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide
PubChem CID87509338
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC NameN-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)(N)NC(=O)C=C
InChIInChI=1S/C8H13N3O2/c1-4-6(12)10-8(3,9)11-7(13)5-2/h4-5H,1-2,9H2,3H3,(H,10,12)(H,11,13)
InChIKeyJETHAIPCQMJOJT-UHFFFAOYSA-N
XLogP-0.78
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butylprop-2-enamide;sulfane
CID 158648389
N-tert-butylprop-2-enamide;N-methylmethanamine;hydrochloride
CID 173206543
N-(1,3-dihydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 19357497
N-(1,1,1-trifluoro-2-methylpropan-2-yl)prop-2-enamide
CID 130949338
2-methyl-2-(prop-2-enoylamino)propanoate
CID 19018280
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
N-(2-methyl-3-oxopentan-2-yl)prop-2-enamide
CID 21274347
methyl 2-hydroxy-2-(prop-2-enoylamino)propanoate
CID 18920614
2-methylprop-2-enamide;2-methyl-2-(prop-2-enoylamino)propanoic acid
CID 175096839
[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid
CID 150077242
lithium 3-methyl-3-(prop-2-enoylamino)butanoate
CID 175226947
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
CID 163211981

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide?
The IUPAC name of N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide (CID 87509338) is N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide.
What is the SMILES notation for N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide?
The canonical SMILES for N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide is C=CC(=O)NC(C)(N)NC(=O)C=C.
What is the InChIKey of N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide?
The InChIKey is JETHAIPCQMJOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-6(12)10-8(3,9)11-7(13)5-2/h4-5H,1-2,9H2,3H3,(H,10,12)(H,11,13).
What are the key properties of N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide?
N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide has a molecular weight of 183.21 g/mol, XLogP of -0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 87509338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).