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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Related Compounds

tert-butyl (3S,4S)-4-(naphthalene-2-carbonylamino)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 44458102
4-(1-naphthyl)-N-(2-naphthylmethyl)-3,4-dioxo-N-phenyl-butanamide
CID 504963
tert-Butyl 4-[{3-[(dimethylamino)carbonyl]phenyl}(2-naphthylmethyl)amino]-2,4-dioxobutanoate
CID 505542
Butanoic acid, 4-[(2-naphthalenylmethyl)[3-(trifluoromethyl)phenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester
CID 505562
3-[(4-Tert-butoxy-3,4-dioxo-butanoyl)-(2-naphthylmethyl)amino]benzoic acid
CID 505598
tert-Butyl 3-fluoro-4-[(2-naphthylmethyl)(phenyl)amino]-2,4-dioxobutanoate
CID 505601
tert-Butyl 4-[[3-(morpholin-4-ylcarbonyl)phenyl](2-naphthylmethyl)amino]-2,4-dioxobutanoate
CID 505609
tert-Butyl 4-[{3-[(4-hydroxypiperidin-1-yl)carbonyl]phenyl}(2-naphthylmethyl)amino]-2,4-dioxobutanoate
CID 505610
tert-Butyl 4-[(3-{[(2-hydroxyethyl)(methyl)amino]carbonyl}phenyl)(2-naphthylmethyl)amino]-2,4-dioxobutanoate
CID 505611
3-[[4-(1,1-Dimethylpropoxy)-3,4-dioxo-butanoyl]-(2-naphthylmethyl)amino]benzoic acid
CID 505647
4-[[4-(1,1-Dimethylpropoxy)-3,4-dioxo-butanoyl]-(2-naphthylmethyl)amino]benzoic acid
CID 505655
4-[N-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoic acid
CID 504899

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).