N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide

C25H27N3O3 — CID 46595098

IUPACN-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)/C=C/c1ccc(N2CCCC2=O)cc1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C25H27N3O3/c1-17(19-9-11-21(12-10-19)27-25(31)20-7-8-20)26-23(29)15-6-18-4-13-22(14-5-18)28-16-2-3-24(28)30/h4-6,9-15,17,20H,2-3,7-8,16H2,1H3,(H,26,29)(H,27,31)/b15-6+
InChIKeyVMORTYOUBAEGQS-GIDUJCDVSA-N
MW417.51 g/mol
LogP4.05
Rot. Bonds7

About N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 46595098) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
PubChem CID46595098
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)/C=C/c1ccc(N2CCCC2=O)cc1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C25H27N3O3/c1-17(19-9-11-21(12-10-19)27-25(31)20-7-8-20)26-23(29)15-6-18-4-13-22(14-5-18)28-16-2-3-24(28)30/h4-6,9-15,17,20H,2-3,7-8,16H2,1H3,(H,26,29)(H,27,31)/b15-6+
InChIKeyVMORTYOUBAEGQS-GIDUJCDVSA-N
XLogP4.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.05
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

N-[4-(2-oxopyrrolidin-1-yl)phenyl]cyclopropanecarboxamide
CID 7686385
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55381351
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 9361387
N-[4-[1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46595169
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
N-[4-[1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46402332
4-chloro-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 55584627
(E)-N-[4-(diethylamino)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46410099
4-(2-oxopyrrolidin-1-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657710
tert-butyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 36570789
N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 72685032
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715728

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (CID 46595098) is N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is CC(NC(=O)/C=C/c1ccc(N2CCCC2=O)cc1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is VMORTYOUBAEGQS-GIDUJCDVSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17(19-9-11-21(12-10-19)27-25(31)20-7-8-20)26-23(29)15-6-18-4-13-22(14-5-18)28-16-2-3-24(28)30/h4-6,9-15,17,20H,2-3,7-8,16H2,1H3,(H,26,29)(H,27,31)/b15-6+.
What are the key properties of N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 417.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46595098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).