3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione

C19H17ClN2O2 — CID 170609362

IUPAC3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCc2ccccc2)c(Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H17ClN2O2/c20-14-8-10-15(11-9-14)22-17-16(18(23)19(17)24)21-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,21-22H,4,7,12H2
InChIKeyLXVLUSRWNKIOAA-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.72
Rot. Bonds7

About 3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione

3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione (PubChem CID 170609362) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione
PubChem CID170609362
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCc2ccccc2)c(Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H17ClN2O2/c20-14-8-10-15(11-9-14)22-17-16(18(23)19(17)24)21-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,21-22H,4,7,12H2
InChIKeyLXVLUSRWNKIOAA-UHFFFAOYSA-N
XLogP3.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione (CID 170609362) is 3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCCc2ccccc2)c(Nc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is LXVLUSRWNKIOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c20-14-8-10-15(11-9-14)22-17-16(18(23)19(17)24)21-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,21-22H,4,7,12H2.
What are the key properties of 3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione?
3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 340.81 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 170609362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).