ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate

C18H17ClN2O5 — CID 54382732

IUPACethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(N(Cc2ccccc2Cl)C(C)=O)c1
InChIInChI=1S/C18H17ClN2O5/c1-3-26-18(23)13-8-9-16(21(24)25)17(10-13)20(12(2)22)11-14-6-4-5-7-15(14)19/h4-10H,3,11H2,1-2H3
InChIKeyVBBVQHLLJNMVEK-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.98
Rot. Bonds6

About ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate

ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate (PubChem CID 54382732) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
PubChem CID54382732
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Nameethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(N(Cc2ccccc2Cl)C(C)=O)c1
InChIInChI=1S/C18H17ClN2O5/c1-3-26-18(23)13-8-9-16(21(24)25)17(10-13)20(12(2)22)11-14-6-4-5-7-15(14)19/h4-10H,3,11H2,1-2H3
InChIKeyVBBVQHLLJNMVEK-UHFFFAOYSA-N
XLogP3.98
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.98
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'}

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Related Compounds

ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54290444
ethyl 3-[acetyl-[(2,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54165743
ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54249573
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate
CID 23097023
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 27773993
ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate
CID 57242892
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate
CID 1281132
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate?
The IUPAC name of ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate (CID 54382732) is ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate.
What is the SMILES notation for ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate?
The canonical SMILES for ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(N(Cc2ccccc2Cl)C(C)=O)c1.
What is the InChIKey of ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate?
The InChIKey is VBBVQHLLJNMVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-3-26-18(23)13-8-9-16(21(24)25)17(10-13)20(12(2)22)11-14-6-4-5-7-15(14)19/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate?
ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate has a molecular weight of 376.80 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate is sourced from PubChem (CID 54382732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).