N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide

C11H17N3O3 — CID 141248890

IUPACN-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide
SMILESC=C(C)C(=O)CC(=O)NC(C)NC(=O)/N=C/C
InChIInChI=1S/C11H17N3O3/c1-5-12-11(17)14-8(4)13-10(16)6-9(15)7(2)3/h5,8H,2,6H2,1,3-4H3,(H,13,16)(H,14,17)/b12-5+
InChIKeyXVMVKUKFUMVNCM-LFYBBSHMSA-N
MW239.27 g/mol
LogP0.78
Rot. Bonds5

About N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide

N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide (PubChem CID 141248890) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide.

Molecular Properties

Compound NameN-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide
PubChem CID141248890
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC NameN-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide
SMILESC=C(C)C(=O)CC(=O)NC(C)NC(=O)/N=C/C
InChIInChI=1S/C11H17N3O3/c1-5-12-11(17)14-8(4)13-10(16)6-9(15)7(2)3/h5,8H,2,6H2,1,3-4H3,(H,13,16)(H,14,17)/b12-5+
InChIKeyXVMVKUKFUMVNCM-LFYBBSHMSA-N
XLogP0.78
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(ethylidenecarbamoylamino)ethyl prop-2-enoate
CID 174667528
2,5-dimethylhexa-1,5-dien-3-one
CID 20789946
6-methyl-N-(2-methylpropyl)-5-oxohept-6-enamide
CID 163614601
3-methyl-N-propan-2-ylbut-3-enamide
CID 59532905
1-ethenyl-3-ethylideneurea
CID 140971164
1-ethylidene-3-[1-(oxiran-2-ylmethylsulfanyl)ethyl]urea
CID 174440381
1-(ethylidenecarbamoylamino)propan-2-yl prop-2-enoate
CID 141187712
N-[2-[[(E)-ethylidenecarbamoyl]amino]ethyl]prop-2-enamide
CID 141139350
ethane;(1Z)-1-[(Z)-ethylideneamino]-3-methyl-N-propan-2-ylbuta-1,3-dien-1-amine
CID 142520948
N-ethylideneacetamide
CID 21338179
1-ethylidene-3-(methoxymethyl)urea
CID 174418231
1-ethoxy-3-ethylideneurea
CID 141099937

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide?
The IUPAC name of N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide (CID 141248890) is N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide.
What is the SMILES notation for N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide?
The canonical SMILES for N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide is C=C(C)C(=O)CC(=O)NC(C)NC(=O)/N=C/C.
What is the InChIKey of N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide?
The InChIKey is XVMVKUKFUMVNCM-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-5-12-11(17)14-8(4)13-10(16)6-9(15)7(2)3/h5,8H,2,6H2,1,3-4H3,(H,13,16)(H,14,17)/b12-5+.
What are the key properties of N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide?
N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide has a molecular weight of 239.27 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(E)-ethylidenecarbamoyl]amino]ethyl]-4-methyl-3-oxopent-4-enamide is sourced from PubChem (CID 141248890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).