tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

C29H32N2O6 — CID 505611

IUPACtert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCN(CCO)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H32N2O6/c1-29(2,3)37-28(36)25(33)18-26(34)31(19-20-12-13-21-8-5-6-9-22(21)16-20)24-11-7-10-23(17-24)27(35)30(4)14-15-32/h5-13,16-17,32H,14-15,18-19H2,1-4H3
InChIKeyDKPZVCBPKLIGEV-UHFFFAOYSA-N
MW504.58 g/mol
LogP3.74
Rot. Bonds9

About tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (PubChem CID 505611) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
PubChem CID505611
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Nametert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCN(CCO)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H32N2O6/c1-29(2,3)37-28(36)25(33)18-26(34)31(19-20-12-13-21-8-5-6-9-22(21)16-20)24-11-7-10-23(17-24)27(35)30(4)14-15-32/h5-13,16-17,32H,14-15,18-19H2,1-4H3
InChIKeyDKPZVCBPKLIGEV-UHFFFAOYSA-N
XLogP3.74
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (CID 505611) is tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is CN(CCO)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The InChIKey is DKPZVCBPKLIGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-29(2,3)37-28(36)25(33)18-26(34)31(19-20-12-13-21-8-5-6-9-22(21)16-20)24-11-7-10-23(17-24)27(35)30(4)14-15-32/h5-13,16-17,32H,14-15,18-19H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate has a molecular weight of 504.58 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-hydroxyethyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).