(3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one

C25H31N3O2 — CID 167039811

IUPAC(3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one
SMILESCC/C=C1/C(=O)N(CC)C/C1=C(/C)N[C@@H](C)c1ccc(Oc2ccc(C)cc2)nc1
InChIInChI=1S/C25H31N3O2/c1-6-8-22-23(16-28(7-2)25(22)29)19(5)27-18(4)20-11-14-24(26-15-20)30-21-12-9-17(3)10-13-21/h8-15,18,27H,6-7,16H2,1-5H3/b22-8+,23-19+/t18-/m0/s1
InChIKeyRSFFAVXBRDFZKZ-AMJKGMSUSA-N
MW405.54 g/mol
LogP5.31
Rot. Bonds7

About (3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one

(3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one (PubChem CID 167039811) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one
PubChem CID167039811
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one
SMILESCC/C=C1/C(=O)N(CC)C/C1=C(/C)N[C@@H](C)c1ccc(Oc2ccc(C)cc2)nc1
InChIInChI=1S/C25H31N3O2/c1-6-8-22-23(16-28(7-2)25(22)29)19(5)27-18(4)20-11-14-24(26-15-20)30-21-12-9-17(3)10-13-21/h8-15,18,27H,6-7,16H2,1-5H3/b22-8+,23-19+/t18-/m0/s1
InChIKeyRSFFAVXBRDFZKZ-AMJKGMSUSA-N
XLogP5.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.31
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

N-[(1R)-1-[4-[6-(4-propoxyphenoxy)-3-pyridinyl]phenyl]ethyl]acetamide
CID 45487729
6-amino-2-ethyl-4-[[(1S)-1-[4-(4-methylphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176760
1-[(2S)-1-hydroxypropan-2-yl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea
CID 94734823
2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176891
2-ethyl-4-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176751
3-amino-N-[6-(4-methylphenoxy)-3-pyridinyl]butanamide
CID 119852373
6-(4-propan-2-ylphenoxy)pyridine-3-carbaldehyde
CID 80632252
methyl 6-(4-methylphenoxy)pyridine-3-carboxylate
CID 123190451
ethyl 6-(4-propan-2-ylphenoxy)pyridine-3-carboxylate
CID 23148939
(3S)-1-(cyclopropylmethyl)-N-[6-(4-methylphenoxy)-3-pyridinyl]-5-oxopyrrolidine-3-carboxamide
CID 94010269
1-[3-(4-methylphenoxy)pyrazin-2-yl]-N-[1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 50836078
N-[(E,2S)-4-[6-(4-propan-2-yloxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118344356

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one?
The IUPAC name of (3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one (CID 167039811) is (3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one.
What is the SMILES notation for (3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one?
The canonical SMILES for (3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one is CC/C=C1/C(=O)N(CC)C/C1=C(/C)N[C@@H](C)c1ccc(Oc2ccc(C)cc2)nc1.
What is the InChIKey of (3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one?
The InChIKey is RSFFAVXBRDFZKZ-AMJKGMSUSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-6-8-22-23(16-28(7-2)25(22)29)19(5)27-18(4)20-11-14-24(26-15-20)30-21-12-9-17(3)10-13-21/h8-15,18,27H,6-7,16H2,1-5H3/b22-8+,23-19+/t18-/m0/s1.
What are the key properties of (3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one?
(3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one has a molecular weight of 405.54 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-1-ethyl-4-[1-[[(1S)-1-[6-(4-methylphenoxy)-3-pyridinyl]ethyl]amino]ethylidene]-3-propylidenepyrrolidin-2-one is sourced from PubChem (CID 167039811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).