1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C26H28N4O3 — CID 167131582

IUPAC1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ccncc2Nc2ccc(Oc3cccc(OCC)c3)cc2)C1
InChIInChI=1S/C26H28N4O3/c1-3-26(31)30-15-13-20(18-30)29-24-12-14-27-17-25(24)28-19-8-10-21(11-9-19)33-23-7-5-6-22(16-23)32-4-2/h3,5-12,14,16-17,20,28H,1,4,13,15,18H2,2H3,(H,27,29)
InChIKeyBKUGAKOVHJAJRS-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.22
Rot. Bonds9

About 1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167131582) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167131582
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ccncc2Nc2ccc(Oc3cccc(OCC)c3)cc2)C1
InChIInChI=1S/C26H28N4O3/c1-3-26(31)30-15-13-20(18-30)29-24-12-14-27-17-25(24)28-19-8-10-21(11-9-19)33-23-7-5-6-22(16-23)32-4-2/h3,5-12,14,16-17,20,28H,1,4,13,15,18H2,2H3,(H,27,29)
InChIKeyBKUGAKOVHJAJRS-UHFFFAOYSA-N
XLogP5.22
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one
CID 167131439
3-[4-(3-ethoxyphenoxy)phenyl]-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1H-imidazo[4,5-c]pyridin-2-one
CID 129032356
1-[3-[[3-(3-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 86764958
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
(3-anilinopyrrolidin-1-yl)-[2-(4-ethoxyanilino)-3-pyridinyl]methanone
CID 56533430
1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130248854
4-(4-ethoxyanilino)pyridine-3-carboxylic acid
CID 81233372
ethyl 4-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329550
N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 123286315
ethyl 4-[[2-(3-ethoxyphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 112977740
5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 123730016
1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 123985802

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 167131582) is 1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2ccncc2Nc2ccc(Oc3cccc(OCC)c3)cc2)C1.
What is the InChIKey of 1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BKUGAKOVHJAJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-26(31)30-15-13-20(18-30)29-24-12-14-27-17-25(24)28-19-8-10-21(11-9-19)33-23-7-5-6-22(16-23)32-4-2/h3,5-12,14,16-17,20,28H,1,4,13,15,18H2,2H3,(H,27,29).
What are the key properties of 1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 444.54 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167131582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).