3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione

C19H15ClN2O4 — CID 86207063

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccc(Cl)c2)c(NCc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C19H15ClN2O4/c20-13-3-1-2-11(6-13)8-21-16-17(19(24)18(16)23)22-9-12-4-5-14-15(7-12)26-10-25-14/h1-7,21-22H,8-10H2
InChIKeyPEKZMHATBZWSIE-UHFFFAOYSA-N
MW370.79 g/mol
LogP2.89
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione

3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 86207063) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID86207063
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccc(Cl)c2)c(NCc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C19H15ClN2O4/c20-13-3-1-2-11(6-13)8-21-16-17(19(24)18(16)23)22-9-12-4-5-14-15(7-12)26-10-25-14/h1-7,21-22H,8-10H2
InChIKeyPEKZMHATBZWSIE-UHFFFAOYSA-N
XLogP2.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
CID 142659013
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
CID 28643591
3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550260
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873047
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918699
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 989632
N-[(3-chlorophenyl)methyl]-2,6-diethylaniline
CID 4712071
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840
1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 4718012
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)pyridine-2-carboxamide
CID 109212459
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 650427

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 86207063) is 3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCc2cccc(Cl)c2)c(NCc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is PEKZMHATBZWSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c20-13-3-1-2-11(6-13)8-21-16-17(19(24)18(16)23)22-9-12-4-5-14-15(7-12)26-10-25-14/h1-7,21-22H,8-10H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 370.79 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 86207063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).