3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

C18H23BrN2O2 — CID 142640215

IUPAC3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCN(Cc1cccc(Br)c1)c1c(NC(C)(C)CC)c(=O)c1=O
InChIInChI=1S/C18H23BrN2O2/c1-5-18(3,4)20-14-15(17(23)16(14)22)21(6-2)11-12-8-7-9-13(19)10-12/h7-10,20H,5-6,11H2,1-4H3
InChIKeyRKWAVTJQNXKABP-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.67
Rot. Bonds7

About 3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 142640215) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID142640215
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Name3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCN(Cc1cccc(Br)c1)c1c(NC(C)(C)CC)c(=O)c1=O
InChIInChI=1S/C18H23BrN2O2/c1-5-18(3,4)20-14-15(17(23)16(14)22)21(6-2)11-12-8-7-9-13(19)10-12/h7-10,20H,5-6,11H2,1-4H3
InChIKeyRKWAVTJQNXKABP-UHFFFAOYSA-N
XLogP3.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 142640215) is 3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is CCN(Cc1cccc(Br)c1)c1c(NC(C)(C)CC)c(=O)c1=O.
What is the InChIKey of 3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is RKWAVTJQNXKABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-5-18(3,4)20-14-15(17(23)16(14)22)21(6-2)11-12-8-7-9-13(19)10-12/h7-10,20H,5-6,11H2,1-4H3.
What are the key properties of 3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 379.30 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142640215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).