[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

C27H32N4O3 — CID 43022286

IUPAC[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OC(C)C(=O)N(CCC#N)c2ccccc2)c(C)n1CCC(C)C
InChIInChI=1S/C27H32N4O3/c1-19(2)12-15-30-20(3)16-23(21(30)4)17-24(18-29)27(33)34-22(5)26(32)31(14-9-13-28)25-10-7-6-8-11-25/h6-8,10-11,16-17,19,22H,9,12,14-15H2,1-5H3/b24-17+
InChIKeyQLEKDMFQSQCXMH-JJIBRWJFSA-N
MW460.58 g/mol
LogP4.94
Rot. Bonds10

About [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 43022286) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
PubChem CID43022286
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OC(C)C(=O)N(CCC#N)c2ccccc2)c(C)n1CCC(C)C
InChIInChI=1S/C27H32N4O3/c1-19(2)12-15-30-20(3)16-23(21(30)4)17-24(18-29)27(33)34-22(5)26(32)31(14-9-13-28)25-10-7-6-8-11-25/h6-8,10-11,16-17,19,22H,9,12,14-15H2,1-5H3/b24-17+
InChIKeyQLEKDMFQSQCXMH-JJIBRWJFSA-N
XLogP4.94
TPSA99.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate with MolForge

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Related Compounds

[1-(benzylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 18227037
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252392
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 16611599
[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
[2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 4830881
2-(4-ethoxyphenoxy)ethyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898179
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24526476
[2-(2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898263
N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide
CID 78772632
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2511913
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2652712
(2-amino-2-oxo-1-phenylethyl) (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16600736

Frequently Asked Questions

What is the IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (CID 43022286) is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OC(C)C(=O)N(CCC#N)c2ccccc2)c(C)n1CCC(C)C.
What is the InChIKey of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is QLEKDMFQSQCXMH-JJIBRWJFSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-19(2)12-15-30-20(3)16-23(21(30)4)17-24(18-29)27(33)34-22(5)26(32)31(14-9-13-28)25-10-7-6-8-11-25/h6-8,10-11,16-17,19,22H,9,12,14-15H2,1-5H3/b24-17+.
What are the key properties of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 460.58 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 43022286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).