3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C22H17N3O3 — CID 23132425

IUPAC3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccc(Oc3ccccc3)cc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C22H17N3O3/c26-21-19(20(22(21)27)25-16-10-12-23-13-11-16)24-14-15-6-8-18(9-7-15)28-17-4-2-1-3-5-17/h1-13,24H,14H2,(H,23,25)
InChIKeyCADAELCTOVFDPB-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.83
Rot. Bonds7

About 3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 23132425) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID23132425
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccc(Oc3ccccc3)cc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C22H17N3O3/c26-21-19(20(22(21)27)25-16-10-12-23-13-11-16)24-14-15-6-8-18(9-7-15)28-17-4-2-1-3-5-17/h1-13,24H,14H2,(H,23,25)
InChIKeyCADAELCTOVFDPB-UHFFFAOYSA-N
XLogP3.83
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 23132428
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 139778461
3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369414
3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
N-[[4-(anilinomethyl)phenyl]methyl]pyridin-4-amine
CID 167597738
4-N-[(4-methoxyphenyl)methyl]-2-N-pyridin-4-ylquinazoline-2,4-diamine
CID 71690909
3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369379
3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 134333721
3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87660002
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 11646798
2-N-(4-phenoxyphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893518
2,2-dimethyl-N-(4-phenoxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963759

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 23132425) is 3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccc(Oc3ccccc3)cc2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is CADAELCTOVFDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-21-19(20(22(21)27)25-16-10-12-23-13-11-16)24-14-15-6-8-18(9-7-15)28-17-4-2-1-3-5-17/h1-13,24H,14H2,(H,23,25).
What are the key properties of 3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 371.40 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23132425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).