3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione

C15H16Cl2N2O2 — CID 10663928

IUPAC3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2ccc(Cl)cc2Cl)c(=O)c1=O
InChIInChI=1S/C15H16Cl2N2O2/c1-15(2,3)19-12-11(13(20)14(12)21)18-7-8-4-5-9(16)6-10(8)17/h4-6,18-19H,7H2,1-3H3
InChIKeySFBZHIWEHIXYLJ-UHFFFAOYSA-N
MW327.21 g/mol
LogP3.41
Rot. Bonds4

About 3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione

3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 10663928) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID10663928
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2ccc(Cl)cc2Cl)c(=O)c1=O
InChIInChI=1S/C15H16Cl2N2O2/c1-15(2,3)19-12-11(13(20)14(12)21)18-7-8-4-5-9(16)6-10(8)17/h4-6,18-19H,7H2,1-3H3
InChIKeySFBZHIWEHIXYLJ-UHFFFAOYSA-N
XLogP3.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butylamino)-4-[(2,4-difluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 10541804
3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 54573883
3-[(2,4-dichlorophenyl)methylamino]-4-(1H-indol-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 130448087
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4,6-difluoroaniline
CID 83081309
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999
1-(2,4-dichlorophenyl)-N-methylmethanamine;ethane
CID 142839755
2-bromo-N-[(2,4-dichlorophenyl)methyl]-6-fluoroaniline
CID 107597860
N-[(2,4-dichlorophenyl)methyl]-2-methylaniline
CID 28557135
1-N-[(2,4-dichlorophenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222295
1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200655
N-[(2,4-dichlorophenyl)methyl]-2,4-dimethylaniline
CID 13339997
N-[(2,4-dichlorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664557

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 10663928) is 3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(NCc2ccc(Cl)cc2Cl)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is SFBZHIWEHIXYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-15(2,3)19-12-11(13(20)14(12)21)18-7-8-4-5-9(16)6-10(8)17/h4-6,18-19H,7H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 327.21 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10663928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).