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

C18H14ClNO3 — CID 22550631

IUPAC3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(NCc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C18H14ClNO3/c1-23-14-8-4-12(5-9-14)15-16(18(22)17(15)21)20-10-11-2-6-13(19)7-3-11/h2-9,20H,10H2,1H3
InChIKeyKDXKTBGSUVEPGM-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.22
Rot. Bonds5

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

3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22550631) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22550631
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(NCc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C18H14ClNO3/c1-23-14-8-4-12(5-9-14)15-16(18(22)17(15)21)20-10-11-2-6-13(19)7-3-11/h2-9,20H,10H2,1H3
InChIKeyKDXKTBGSUVEPGM-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369414
4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 142720853
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
2,6-dichloro-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 83077206
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
3-[(4-methoxyphenyl)methylamino]-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155708382
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 809048
3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369379
3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 155941627
3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione
CID 14737857
3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 23132428

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione (CID 22550631) is 3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione is COc1ccc(-c2c(NCc3ccc(Cl)cc3)c(=O)c2=O)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is KDXKTBGSUVEPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-23-14-8-4-12(5-9-14)15-16(18(22)17(15)21)20-10-11-2-6-13(19)7-3-11/h2-9,20H,10H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 327.77 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).