(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C17H25N3O2 — CID 9302019

IUPAC(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)NCC(=O)NC(C)C)c(C)n1C1CC1
InChIInChI=1S/C17H25N3O2/c1-11(2)19-17(22)10-18-16(21)8-5-14-9-12(3)20(13(14)4)15-6-7-15/h5,8-9,11,15H,6-7,10H2,1-4H3,(H,18,21)(H,19,22)/b8-5+
InChIKeyXRUAECNPHZQRSG-VMPITWQZSA-N
MW303.41 g/mol
LogP2.09
Rot. Bonds6

About (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 9302019) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID9302019
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)NCC(=O)NC(C)C)c(C)n1C1CC1
InChIInChI=1S/C17H25N3O2/c1-11(2)19-17(22)10-18-16(21)8-5-14-9-12(3)20(13(14)4)15-6-7-15/h5,8-9,11,15H,6-7,10H2,1-4H3,(H,18,21)(H,19,22)/b8-5+
InChIKeyXRUAECNPHZQRSG-VMPITWQZSA-N
XLogP2.09
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163414
3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
CID 55599737
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 6235481
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 8938116
(E)-N-(3-acetamidophenyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 17487318
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-enamide
CID 86904127
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 47123773
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide
CID 55978028
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 9474633
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699723
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75831174
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide
CID 55993781

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 9302019) is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is Cc1cc(/C=C/C(=O)NCC(=O)NC(C)C)c(C)n1C1CC1.
What is the InChIKey of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is XRUAECNPHZQRSG-VMPITWQZSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-11(2)19-17(22)10-18-16(21)8-5-14-9-12(3)20(13(14)4)15-6-7-15/h5,8-9,11,15H,6-7,10H2,1-4H3,(H,18,21)(H,19,22)/b8-5+.
What are the key properties of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 303.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 9302019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).