2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

C29H32N2O5 — CID 505650

IUPAC2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C29H32N2O5/c1-6-29(2,3)36-28(35)25(32)18-26(33)31(24-13-9-12-23(17-24)27(34)30(4)5)19-20-14-15-21-10-7-8-11-22(21)16-20/h7-17H,6,18-19H2,1-5H3
InChIKeyVFHDGSKHBDPEEN-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.77
Rot. Bonds9

About 2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (PubChem CID 505650) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
PubChem CID505650
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C29H32N2O5/c1-6-29(2,3)36-28(35)25(32)18-26(33)31(24-13-9-12-23(17-24)27(34)30(4)5)19-20-14-15-21-10-7-8-11-22(21)16-20/h7-17H,6,18-19H2,1-5H3
InChIKeyVFHDGSKHBDPEEN-UHFFFAOYSA-N
XLogP4.77
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of 2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (CID 505650) is 2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for 2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is CCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The InChIKey is VFHDGSKHBDPEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-6-29(2,3)36-28(35)25(32)18-26(33)31(24-13-9-12-23(17-24)27(34)30(4)5)19-20-14-15-21-10-7-8-11-22(21)16-20/h7-17H,6,18-19H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate has a molecular weight of 488.58 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).