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

C25H29N3O3 — CID 94133447

IUPAC(E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)NCc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C25H29N3O3/c29-24(11-8-20-6-9-23(10-7-20)28-12-2-5-25(28)30)26-18-21-3-1-4-22(17-21)19-27-13-15-31-16-14-27/h1,3-4,6-11,17H,2,5,12-16,18-19H2,(H,26,29)/b11-8+
InChIKeyQFOHLHPDZOCAMO-DHZHZOJOSA-N
MW419.53 g/mol
LogP2.98
Rot. Bonds7

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

(E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 94133447) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID94133447
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)NCc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C25H29N3O3/c29-24(11-8-20-6-9-23(10-7-20)28-12-2-5-25(28)30)26-18-21-3-1-4-22(17-21)19-27-13-15-31-16-14-27/h1,3-4,6-11,17H,2,5,12-16,18-19H2,(H,26,29)/b11-8+
InChIKeyQFOHLHPDZOCAMO-DHZHZOJOSA-N
XLogP2.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39002604
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 94134184
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26050554
(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 98732214
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46698969
methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
CID 17438984
(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 26709613
(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589365
1-[4-[(E)-3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one
CID 24610507
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55971403
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68509262
(E)-3-(2-methoxyphenyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39004101

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 94133447) is (E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(N2CCCC2=O)cc1)NCc1cccc(CN2CCOCC2)c1.
What is the InChIKey of (E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is QFOHLHPDZOCAMO-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-24(11-8-20-6-9-23(10-7-20)28-12-2-5-25(28)30)26-18-21-3-1-4-22(17-21)19-27-13-15-31-16-14-27/h1,3-4,6-11,17H,2,5,12-16,18-19H2,(H,26,29)/b11-8+.
What are the key properties of (E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 419.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 94133447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).