3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C25H23N3O2 — CID 53368720

IUPAC3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCC(c2ccccc2)c2ccccc2)c(NCc2ccccn2)c1=O
InChIInChI=1S/C25H23N3O2/c29-24-22(23(25(24)30)28-17-20-13-7-8-15-26-20)27-16-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,15,21,27-28H,14,16-17H2
InChIKeyDKBNFBBEJLYQDV-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.92
Rot. Bonds9

About 3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53368720) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53368720
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCC(c2ccccc2)c2ccccc2)c(NCc2ccccn2)c1=O
InChIInChI=1S/C25H23N3O2/c29-24-22(23(25(24)30)28-17-20-13-7-8-15-26-20)27-16-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,15,21,27-28H,14,16-17H2
InChIKeyDKBNFBBEJLYQDV-UHFFFAOYSA-N
XLogP3.92
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98298985
2-N-(1-phenylethyl)-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112890680
N'-(1-phenylethyl)-N-(pyridin-2-ylmethyl)oxamide
CID 3136532
6-phenyl-4-N-(1-phenylethyl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112936948
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232521
1-(3-hydroxy-3-phenylpropyl)-3-(pyridin-2-ylmethyl)urea
CID 111470925
6-methyl-2-N-(3-methylbutyl)-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919132
3-[[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232979
2-N,4-N-diphenyl-6-N-(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 67212949
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162672166
2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104916973
3-amino-2-(pyridin-2-ylmethylamino)benzoic acid
CID 112577849

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53368720) is 3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCC(c2ccccc2)c2ccccc2)c(NCc2ccccn2)c1=O.
What is the InChIKey of 3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is DKBNFBBEJLYQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c29-24-22(23(25(24)30)28-17-20-13-7-8-15-26-20)27-16-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,15,21,27-28H,14,16-17H2.
What are the key properties of 3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 397.48 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53368720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).