[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C24H31N3O3 — CID 18224843

IUPAC[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)n1C1CC1
InChIInChI=1S/C24H31N3O3/c1-16-15-22(17(2)27(16)21-11-12-21)24(29)30-18(3)23(28)25-19-7-9-20(10-8-19)26-13-5-4-6-14-26/h7-10,15,18,21H,4-6,11-14H2,1-3H3,(H,25,28)
InChIKeyQYQXHRVAGDIYTF-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.61
Rot. Bonds6

About [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 18224843) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID18224843
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)n1C1CC1
InChIInChI=1S/C24H31N3O3/c1-16-15-22(17(2)27(16)21-11-12-21)24(29)30-18(3)23(28)25-19-7-9-20(10-8-19)26-13-5-4-6-14-26/h7-10,15,18,21H,4-6,11-14H2,1-3H3,(H,25,28)
InChIKeyQYQXHRVAGDIYTF-UHFFFAOYSA-N
XLogP4.61
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672565
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062676
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 55423226
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062793
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062786
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8860962
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-methylfuran-3-carboxylate
CID 8968505
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062697
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062688
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062723

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 18224843) is [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OC(C)C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)n1C1CC1.
What is the InChIKey of [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is QYQXHRVAGDIYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-16-15-22(17(2)27(16)21-11-12-21)24(29)30-18(3)23(28)25-19-7-9-20(10-8-19)26-13-5-4-6-14-26/h7-10,15,18,21H,4-6,11-14H2,1-3H3,(H,25,28).
What are the key properties of [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 18224843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).