3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C18H17N3O4 — CID 87659025

IUPAC3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(O)cc1C(C)Nc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C18H17N3O4/c1-10(13-9-12(22)3-4-14(13)25-2)20-15-16(18(24)17(15)23)21-11-5-7-19-8-6-11/h3-10,20,22H,1-2H3,(H,19,21)
InChIKeyQTDYYANALTVJCX-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.31
Rot. Bonds6

About 3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87659025) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID87659025
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(O)cc1C(C)Nc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C18H17N3O4/c1-10(13-9-12(22)3-4-14(13)25-2)20-15-16(18(24)17(15)23)21-11-5-7-19-8-6-11/h3-10,20,22H,1-2H3,(H,19,21)
InChIKeyQTDYYANALTVJCX-UHFFFAOYSA-N
XLogP2.31
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

4-methoxy-3-[1-(methylamino)ethyl]phenol
CID 84732356
3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659149
3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 87658914
(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide
CID 87660225
3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87658887
3-[(1R)-1-aminoethyl]-4-methoxyphenol
CID 131197518
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 139778461
3-[(1S)-1-amino-2-methylpropyl]-4-methoxyphenol
CID 131145624
N-[1-(2-methoxy-5-methylphenyl)ethyl]pyridin-3-amine
CID 43190608
3-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methoxyphenol
CID 131000809
(1R)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-pyridin-4-ylethanamine
CID 81405947
(1S)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-pyridin-4-ylethanamine
CID 81404842

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 87659025) is 3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is COc1ccc(O)cc1C(C)Nc1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of 3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is QTDYYANALTVJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-10(13-9-12(22)3-4-14(13)25-2)20-15-16(18(24)17(15)23)21-11-5-7-19-8-6-11/h3-10,20,22H,1-2H3,(H,19,21).
What are the key properties of 3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 339.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87659025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).