3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione

C22H16N2O2 — CID 16665086

IUPAC3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCNc1c(N(C)c2ccc3ccc4cccc5ccc2c3c45)c(=O)c1=O
InChIInChI=1S/C22H16N2O2/c1-23-19-20(22(26)21(19)25)24(2)16-11-9-14-7-6-12-4-3-5-13-8-10-15(16)18(14)17(12)13/h3-11,23H,1-2H3
InChIKeyKUNJNCFZVKQUHA-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.99
Rot. Bonds3

About 3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione

3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 16665086) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione
PubChem CID16665086
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCNc1c(N(C)c2ccc3ccc4cccc5ccc2c3c45)c(=O)c1=O
InChIInChI=1S/C22H16N2O2/c1-23-19-20(22(26)21(19)25)24(2)16-11-9-14-7-6-12-4-3-5-13-8-10-15(16)18(14)17(12)13/h3-11,23H,1-2H3
InChIKeyKUNJNCFZVKQUHA-UHFFFAOYSA-N
XLogP3.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,6-N,6-N-tetramethylpyrene-1,6-diamine
CID 11369728
3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 142707090
tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one
CID 139077179
N-methyl-N-naphthalen-2-ylperylen-3-amine
CID 89072602
N,N-bis(4-ethylphenyl)pyren-1-amine
CID 15279343
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine
CID 15220908
N-phenyl-N-pyren-1-yl-5-[5-(N-pyren-1-ylanilino)furan-2-yl]furan-2-amine
CID 139844336
N,N-dipentylpyren-1-amine
CID 87211130
oxo(pyren-1-yl)phosphanium
CID 154139742
N-(4-methylphenyl)-N-(4-nitrophenyl)pyren-1-amine
CID 150518611
1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-ethyl-6-methylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(2-ethyl-6-methylphenyl)pyrene-1,6-diamine
CID 162139755
N-methyl-N-pyren-1-ylsulfanylmethanamine
CID 141336448

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione (CID 16665086) is 3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione is CNc1c(N(C)c2ccc3ccc4cccc5ccc2c3c45)c(=O)c1=O.
What is the InChIKey of 3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is KUNJNCFZVKQUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-23-19-20(22(26)21(19)25)24(2)16-11-9-14-7-6-12-4-3-5-13-8-10-15(16)18(14)17(12)13/h3-11,23H,1-2H3.
What are the key properties of 3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione?
3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 340.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-[methyl(pyren-1-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 16665086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).