ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate

C21H24N2O5 — CID 18283426

IUPACethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(Cc2ccccc2)C(C)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O5/c1-4-15(3)22(14-16-9-7-6-8-10-16)20(24)17-11-18(21(25)28-5-2)13-19(12-17)23(26)27/h6-13,15H,4-5,14H2,1-3H3
InChIKeyGRAQOHBZLXTTLB-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.21
Rot. Bonds8

About ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate

ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 18283426) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate
PubChem CID18283426
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(Cc2ccccc2)C(C)CC)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O5/c1-4-15(3)22(14-16-9-7-6-8-10-16)20(24)17-11-18(21(25)28-5-2)13-19(12-17)23(26)27/h6-13,15H,4-5,14H2,1-3H3
InChIKeyGRAQOHBZLXTTLB-UHFFFAOYSA-N
XLogP4.21
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 41198475
ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
CID 18190788
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
CID 53317265
ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 31215241
ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 27795448
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013484
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
CID 46798638
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate (CID 18283426) is ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N(Cc2ccccc2)C(C)CC)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is GRAQOHBZLXTTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-15(3)22(14-16-9-7-6-8-10-16)20(24)17-11-18(21(25)28-5-2)13-19(12-17)23(26)27/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 384.43 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 18283426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).