3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C23H20N4O2 — CID 87658887

IUPAC3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C23H20N4O2/c1-14(15-5-7-16(8-6-15)17-3-2-4-18(24)13-17)26-20-21(23(29)22(20)28)27-19-9-11-25-12-10-19/h2-14,26H,24H2,1H3,(H,25,27)
InChIKeyUTMTXCDHRQYAHD-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.84
Rot. Bonds6

About 3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87658887) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID87658887
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C23H20N4O2/c1-14(15-5-7-16(8-6-15)17-3-2-4-18(24)13-17)26-20-21(23(29)22(20)28)27-19-9-11-25-12-10-19/h2-14,26H,24H2,1H3,(H,25,27)
InChIKeyUTMTXCDHRQYAHD-UHFFFAOYSA-N
XLogP3.84
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 87658914
3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 91589237
3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659149
3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
CID 43524021
3-(4-propan-2-ylphenyl)aniline
CID 28911760
3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 44575124
2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
CID 87658670
3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659025
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 139778461
3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 25207518
3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione
CID 18334132
2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
CID 87658566

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 87658887) is 3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(-c2cccc(N)c2)cc1.
What is the InChIKey of 3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is UTMTXCDHRQYAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-14(15-5-7-16(8-6-15)17-3-2-4-18(24)13-17)26-20-21(23(29)22(20)28)27-19-9-11-25-12-10-19/h2-14,26H,24H2,1H3,(H,25,27).
What are the key properties of 3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 384.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87658887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).