N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide

C30H34N4O4 — CID 135034164

IUPACN,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2NC(=O)C(=O)Nc2ccccc2NC2=CC(=O)CC(C)(C)C2)C1
InChIInChI=1S/C30H34N4O4/c1-29(2)15-19(13-21(35)17-29)31-23-9-5-7-11-25(23)33-27(37)28(38)34-26-12-8-6-10-24(26)32-20-14-22(36)18-30(3,4)16-20/h5-14,31-32H,15-18H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyDXWCFDLLTNBQBS-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.63
Rot. Bonds6

About N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide

N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide (PubChem CID 135034164) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide.

Molecular Properties

Compound NameN,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide
PubChem CID135034164
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC NameN,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2NC(=O)C(=O)Nc2ccccc2NC2=CC(=O)CC(C)(C)C2)C1
InChIInChI=1S/C30H34N4O4/c1-29(2)15-19(13-21(35)17-29)31-23-9-5-7-11-25(23)33-27(37)28(38)34-26-12-8-6-10-24(26)32-20-14-22(36)18-30(3,4)16-20/h5-14,31-32H,15-18H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyDXWCFDLLTNBQBS-UHFFFAOYSA-N
XLogP5.63
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide?
The IUPAC name of N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide (CID 135034164) is N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide.
What is the SMILES notation for N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide?
The canonical SMILES for N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide is CC1(C)CC(=O)C=C(Nc2ccccc2NC(=O)C(=O)Nc2ccccc2NC2=CC(=O)CC(C)(C)C2)C1.
What is the InChIKey of N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide?
The InChIKey is DXWCFDLLTNBQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-29(2)15-19(13-21(35)17-29)31-23-9-5-7-11-25(23)33-27(37)28(38)34-26-12-8-6-10-24(26)32-20-14-22(36)18-30(3,4)16-20/h5-14,31-32H,15-18H2,1-4H3,(H,33,37)(H,34,38).
What are the key properties of N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide?
N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide has a molecular weight of 514.63 g/mol, XLogP of 5.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide is sourced from PubChem (CID 135034164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).