[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C23H27N3O3 — CID 7819139

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C23H27N3O3/c1-6-11-26-16(3)12-19(17(26)4)13-20(14-24)23(28)29-18(5)22(27)25-21-9-7-15(2)8-10-21/h7-10,12-13,18H,6,11H2,1-5H3,(H,25,27)/b20-13+/t18-/m1/s1
InChIKeyZKAMCPHMTCOMSA-JZQBQCRLSA-N
MW393.49 g/mol
LogP4.30
Rot. Bonds7

About [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 7819139) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID7819139
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C23H27N3O3/c1-6-11-26-16(3)12-19(17(26)4)13-20(14-24)23(28)29-18(5)22(27)25-21-9-7-15(2)8-10-21/h7-10,12-13,18H,6,11H2,1-5H3,(H,25,27)/b20-13+/t18-/m1/s1
InChIKeyZKAMCPHMTCOMSA-JZQBQCRLSA-N
XLogP4.30
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18224609
[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18777551
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 42978827
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55420796
[2-(4-acetamidoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4033084
[1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 42975832
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319753
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 8558225
[2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 5244661
[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 3902469
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712741

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 7819139) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)Nc2ccc(C)cc2)c1C.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is ZKAMCPHMTCOMSA-JZQBQCRLSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-6-11-26-16(3)12-19(17(26)4)13-20(14-24)23(28)29-18(5)22(27)25-21-9-7-15(2)8-10-21/h7-10,12-13,18H,6,11H2,1-5H3,(H,25,27)/b20-13+/t18-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 393.49 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 7819139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).