(E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C23H23N3O3 — CID 94619029

IUPAC(E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESN#CCCCOc1cccc(NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C23H23N3O3/c24-14-1-2-16-29-21-6-3-5-19(17-21)25-22(27)13-10-18-8-11-20(12-9-18)26-15-4-7-23(26)28/h3,5-6,8-13,17H,1-2,4,7,15-16H2,(H,25,27)/b13-10+
InChIKeyPHOGIGDJOUZJIQ-JLHYYAGUSA-N
MW389.46 g/mol
LogP4.15
Rot. Bonds8

About (E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 94619029) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID94619029
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESN#CCCCOc1cccc(NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C23H23N3O3/c24-14-1-2-16-29-21-6-3-5-19(17-21)25-22(27)13-10-18-8-11-20(12-9-18)26-15-4-7-23(26)28/h3,5-6,8-13,17H,1-2,4,7,15-16H2,(H,25,27)/b13-10+
InChIKeyPHOGIGDJOUZJIQ-JLHYYAGUSA-N
XLogP4.15
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 60532657
(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 27838110
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55879470
4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119108851
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
(E)-N-[3-(tert-butylsulfamoyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26115841
N-[3-(3-cyanopropoxy)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 75841576
(E)-N-(2,5-diethoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41295334
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26050554
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 60531617
(E)-N-[4-(diethylamino)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46410099
(E)-N-[2-(4-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26126122

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 94619029) is (E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is N#CCCCOc1cccc(NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is PHOGIGDJOUZJIQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H23N3O3/c24-14-1-2-16-29-21-6-3-5-19(17-21)25-22(27)13-10-18-8-11-20(12-9-18)26-15-4-7-23(26)28/h3,5-6,8-13,17H,1-2,4,7,15-16H2,(H,25,27)/b13-10+.
What are the key properties of (E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 94619029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).