[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate

C23H20ClN3O5 — CID 3917260

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NCc1ccccc1Cl
InChIInChI=1S/C23H20ClN3O5/c24-20-9-5-4-8-17(20)14-26-22(28)15-32-23(29)19-12-18(27(30)31)10-11-21(19)25-13-16-6-2-1-3-7-16/h1-12,25H,13-15H2,(H,26,28)
InChIKeyNZLPVUIONFDNGK-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.33
Rot. Bonds9

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate (PubChem CID 3917260) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
PubChem CID3917260
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NCc1ccccc1Cl
InChIInChI=1S/C23H20ClN3O5/c24-20-9-5-4-8-17(20)14-26-22(28)15-32-23(29)19-12-18(27(30)31)10-11-21(19)25-13-16-6-2-1-3-7-16/h1-12,25H,13-15H2,(H,26,28)
InChIKeyNZLPVUIONFDNGK-UHFFFAOYSA-N
XLogP4.33
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate (CID 3917260) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is NZLPVUIONFDNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c24-20-9-5-4-8-17(20)14-26-22(28)15-32-23(29)19-12-18(27(30)31)10-11-21(19)25-13-16-6-2-1-3-7-16/h1-12,25H,13-15H2,(H,26,28).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 453.88 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 3917260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).