1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate

C13H18N2O4 — CID 141034011

IUPAC1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)NC(=O)/N=C(\C)C(=O)C(=C)C
InChIInChI=1S/C13H18N2O4/c1-7(2)11(16)9(5)14-13(18)15-10(6)19-12(17)8(3)4/h10H,1,3H2,2,4-6H3,(H,15,18)/b14-9+
InChIKeyFJKHEZDNYBSHGE-NTEUORMPSA-N
MW266.30 g/mol
LogP1.77
Rot. Bonds5

About 1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate

1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 141034011) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID141034011
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)NC(=O)/N=C(\C)C(=O)C(=C)C
InChIInChI=1S/C13H18N2O4/c1-7(2)11(16)9(5)14-13(18)15-10(6)19-12(17)8(3)4/h10H,1,3H2,2,4-6H3,(H,15,18)/b14-9+
InChIKeyFJKHEZDNYBSHGE-NTEUORMPSA-N
XLogP1.77
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

(3E)-1-(1-methoxyethyl)-3-(4-methyl-3-oxopent-4-en-2-ylidene)urea
CID 141295581

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate (CID 141034011) is 1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)NC(=O)/N=C(\C)C(=O)C(=C)C.
What is the InChIKey of 1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is FJKHEZDNYBSHGE-NTEUORMPSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7(2)11(16)9(5)14-13(18)15-10(6)19-12(17)8(3)4/h10H,1,3H2,2,4-6H3,(H,15,18)/b14-9+.
What are the key properties of 1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate?
1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 266.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-(4-methyl-3-oxopent-4-en-2-ylidene)carbamoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 141034011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).