(4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one

C20H26N4O2 — CID 167982267

IUPAC(4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
SMILESCOc1ccccc1/C=C/CNC[C@@H]1CC(=O)N(C)[C@H]1c1nccn1C
InChIInChI=1S/C20H26N4O2/c1-23-12-11-22-20(23)19-16(13-18(25)24(19)2)14-21-10-6-8-15-7-4-5-9-17(15)26-3/h4-9,11-12,16,19,21H,10,13-14H2,1-3H3/b8-6+/t16-,19+/m0/s1
InChIKeyXUQNYIRLYDALOE-NRUXISPGSA-N
MW354.45 g/mol
LogP2.25
Rot. Bonds7

About (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one

(4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one (PubChem CID 167982267) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
PubChem CID167982267
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
SMILESCOc1ccccc1/C=C/CNC[C@@H]1CC(=O)N(C)[C@H]1c1nccn1C
InChIInChI=1S/C20H26N4O2/c1-23-12-11-22-20(23)19-16(13-18(25)24(19)2)14-21-10-6-8-15-7-4-5-9-17(15)26-3/h4-9,11-12,16,19,21H,10,13-14H2,1-3H3/b8-6+/t16-,19+/m0/s1
InChIKeyXUQNYIRLYDALOE-NRUXISPGSA-N
XLogP2.25
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)prop-2-en-1-amine
CID 56823424
(4S,5R)-4-[[(4-fluoro-1-methylbenzimidazol-2-yl)amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
CID 167791531
N-cyclopentyl-3-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]propanamide
CID 56823427
2,5-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]furan-3-carboxamide
CID 128984667
N-(2-methoxyethyl)-3-(2-methoxyphenyl)prop-2-en-1-amine
CID 78918220
2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione
CID 119128909
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 154773468
(4S,5R)-1-ethyl-4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-5-(1-methylimidazol-2-yl)pyrrolidin-2-one
CID 154756662
4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]cyclohexane-1-carboxylic acid
CID 120509651
(5R,6S)-5-[(1H-benzimidazol-2-ylamino)methyl]-1-methyl-6-(1-methylimidazol-2-yl)piperidin-2-one
CID 154761058
N-[3-(2-methoxyphenyl)prop-2-enyl]acetamide
CID 169465048
N-[3-(2-methoxyphenyl)prop-2-enyl]butan-2-amine
CID 4542946

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one (CID 167982267) is (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one is COc1ccccc1/C=C/CNC[C@@H]1CC(=O)N(C)[C@H]1c1nccn1C.
What is the InChIKey of (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is XUQNYIRLYDALOE-NRUXISPGSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-23-12-11-22-20(23)19-16(13-18(25)24(19)2)14-21-10-6-8-15-7-4-5-9-17(15)26-3/h4-9,11-12,16,19,21H,10,13-14H2,1-3H3/b8-6+/t16-,19+/m0/s1.
What are the key properties of (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one?
(4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]methyl]-1-methyl-5-(1-methylimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 167982267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).