3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C16H13ClN2O3 — CID 53370205

IUPAC3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccco2)c(NCc2ccccc2Cl)c1=O
InChIInChI=1S/C16H13ClN2O3/c17-12-6-2-1-4-10(12)8-18-13-14(16(21)15(13)20)19-9-11-5-3-7-22-11/h1-7,18-19H,8-9H2
InChIKeyJQXKVYNVOILSGS-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.75
Rot. Bonds6

About 3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53370205) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53370205
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccco2)c(NCc2ccccc2Cl)c1=O
InChIInChI=1S/C16H13ClN2O3/c17-12-6-2-1-4-10(12)8-18-13-14(16(21)15(13)20)19-9-11-5-3-7-22-11/h1-7,18-19H,8-9H2
InChIKeyJQXKVYNVOILSGS-UHFFFAOYSA-N
XLogP2.75
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.75
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

6-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 19146169
3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53368651
3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 53368502
3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 71964875
N-[(2-chlorophenyl)methyl]-2-(furan-2-ylmethylamino)acetamide
CID 54818991
N-[(2-chlorophenyl)methyl]-3-(furan-2-ylmethylamino)propanamide
CID 109018586
2-(2-chlorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]acetamide
CID 24550973
3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369783
N-[(2-chlorophenyl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 29034132
2-[(2-chlorophenyl)methylsulfonylamino]-N-(furan-2-ylmethyl)acetamide
CID 22299375
2-chloro-6-(furan-2-ylmethylamino)benzonitrile
CID 60678752
3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232772

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53370205) is 3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccco2)c(NCc2ccccc2Cl)c1=O.
What is the InChIKey of 3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is JQXKVYNVOILSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-12-6-2-1-4-10(12)8-18-13-14(16(21)15(13)20)19-9-11-5-3-7-22-11/h1-7,18-19H,8-9H2.
What are the key properties of 3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 316.74 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53370205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).