3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione

C18H16Cl2N2O2 — CID 167996876

IUPAC3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione
SMILESO=C1C(=O)C(NCc2cccc(Cl)c2)C1NCc1cccc(Cl)c1
InChIInChI=1S/C18H16Cl2N2O2/c19-13-5-1-3-11(7-13)9-21-15-16(18(24)17(15)23)22-10-12-4-2-6-14(20)8-12/h1-8,15-16,21-22H,9-10H2
InChIKeyAMGUTCNGUFCFQY-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.76
Rot. Bonds6

About 3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione

3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione (PubChem CID 167996876) has the molecular formula C18H16Cl2N2O2 and a molecular weight of 363.24 g/mol. Its IUPAC name is 3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione.

Molecular Properties

Compound Name3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione
PubChem CID167996876
Molecular FormulaC18H16Cl2N2O2
Molecular Weight363.24 g/mol
Exact Mass362.06
IUPAC Name3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione
SMILESO=C1C(=O)C(NCc2cccc(Cl)c2)C1NCc1cccc(Cl)c1
InChIInChI=1S/C18H16Cl2N2O2/c19-13-5-1-3-11(7-13)9-21-15-16(18(24)17(15)23)22-10-12-4-2-6-14(20)8-12/h1-8,15-16,21-22H,9-10H2
InChIKeyAMGUTCNGUFCFQY-UHFFFAOYSA-N
XLogP2.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040602
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
N-[[3-[(3-chlorophenyl)methoxymethyl]phenyl]methyl]cyclopropanamine
CID 65125309
N-[(3-chlorophenyl)methyl]methanethioamide
CID 58279687
N-[(3-chlorophenyl)methyl]propane-1-sulfonamide
CID 47105679
1-chloro-3-[(sulfinoamino)methyl]benzene
CID 23323237
1-(3-chlorophenyl)-N-methoxymethanamine
CID 60702249
N-[(3-chlorophenyl)methyl]-2-(cyclopropylamino)acetamide
CID 60647316
N-[(3-chlorophenyl)methyl]-2,2,5,5-tetramethyloxolan-3-amine
CID 79928164
lithium (3-chlorophenyl)methylazanide
CID 142040890
N-[(3-chlorophenyl)methyl]-2,6-diethylaniline
CID 4712071
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione?
The IUPAC name of 3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione (CID 167996876) is 3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione.
What is the SMILES notation for 3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione?
The canonical SMILES for 3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione is O=C1C(=O)C(NCc2cccc(Cl)c2)C1NCc1cccc(Cl)c1.
What is the InChIKey of 3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione?
The InChIKey is AMGUTCNGUFCFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2/c19-13-5-1-3-11(7-13)9-21-15-16(18(24)17(15)23)22-10-12-4-2-6-14(20)8-12/h1-8,15-16,21-22H,9-10H2.
What are the key properties of 3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione?
3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione has a molecular weight of 363.24 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione is sourced from PubChem (CID 167996876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).