2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

C25H29ClN2O5 — CID 505653

IUPAC2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)cc1)c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C25H29ClN2O5/c1-6-25(2,3)33-24(32)21(29)15-22(30)28(16-17-10-12-19(26)13-11-17)20-9-7-8-18(14-20)23(31)27(4)5/h7-14H,6,15-16H2,1-5H3
InChIKeyPXRCTMJWCIXPMQ-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.27
Rot. Bonds9

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

2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (PubChem CID 505653) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
PubChem CID505653
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)cc1)c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C25H29ClN2O5/c1-6-25(2,3)33-24(32)21(29)15-22(30)28(16-17-10-12-19(26)13-11-17)20-9-7-8-18(14-20)23(31)27(4)5/h7-14H,6,15-16H2,1-5H3
InChIKeyPXRCTMJWCIXPMQ-UHFFFAOYSA-N
XLogP4.27
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.27
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-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of 2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (CID 505653) is 2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for 2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is CCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)cc1)c1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The InChIKey is PXRCTMJWCIXPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-6-25(2,3)33-24(32)21(29)15-22(30)28(16-17-10-12-19(26)13-11-17)20-9-7-8-18(14-20)23(31)27(4)5/h7-14H,6,15-16H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
2-methylbutan-2-yl 4-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate has a molecular weight of 472.97 g/mol, XLogP of 4.27, 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-[N-[(4-chlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).