[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C23H27N3O4 — CID 8700279

IUPAC[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)c(C)c1
InChIInChI=1S/C23H27N3O4/c1-14-5-9-20(15(2)11-14)24-23(29)25-21(27)13-30-22(28)10-6-18-12-16(3)26(17(18)4)19-7-8-19/h5-6,9-12,19H,7-8,13H2,1-4H3,(H2,24,25,27,29)/b10-6+
InChIKeyRUORZTCLIBBEHS-UXBLZVDNSA-N
MW409.49 g/mol
LogP3.96
Rot. Bonds6

About [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 8700279) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID8700279
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)c(C)c1
InChIInChI=1S/C23H27N3O4/c1-14-5-9-20(15(2)11-14)24-23(29)25-21(27)13-30-22(28)10-6-18-12-16(3)26(17(18)4)19-7-8-19/h5-6,9-12,19H,7-8,13H2,1-4H3,(H2,24,25,27,29)/b10-6+
InChIKeyRUORZTCLIBBEHS-UXBLZVDNSA-N
XLogP3.96
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476825
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698512
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699183
(2-anilino-2-oxoethyl) (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698528
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485311
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698419
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698874
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8858832
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698650
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699796
ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
CID 8699192
cis-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7776614

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 8700279) is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1ccc(NC(=O)NC(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is RUORZTCLIBBEHS-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14-5-9-20(15(2)11-14)24-23(29)25-21(27)13-30-22(28)10-6-18-12-16(3)26(17(18)4)19-7-8-19/h5-6,9-12,19H,7-8,13H2,1-4H3,(H2,24,25,27,29)/b10-6+.
What are the key properties of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 409.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 8700279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).