[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate

C20H21ClN2O7 — CID 46626102

IUPAC[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OC(C)C(=O)NCc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21ClN2O7/c1-4-29-18-9-15(16(23(26)27)10-17(18)28-3)20(25)30-12(2)19(24)22-11-13-5-7-14(21)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,22,24)
InChIKeyDNAJXKNWAQHSSA-UHFFFAOYSA-N
MW436.85 g/mol
LogP3.52
Rot. Bonds9

About [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate

[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 46626102) has the molecular formula C20H21ClN2O7 and a molecular weight of 436.85 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID46626102
Molecular FormulaC20H21ClN2O7
Molecular Weight436.85 g/mol
Exact Mass436.10
IUPAC Name[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OC(C)C(=O)NCc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21ClN2O7/c1-4-29-18-9-15(16(23(26)27)10-17(18)28-3)20(25)30-12(2)19(24)22-11-13-5-7-14(21)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,22,24)
InChIKeyDNAJXKNWAQHSSA-UHFFFAOYSA-N
XLogP3.52
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124928
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 8625879
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8738550
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148855
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404702
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 55424793
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124956
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125131
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 4572506
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 46654233

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 46626102) is [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OC(C)C(=O)NCc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is DNAJXKNWAQHSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O7/c1-4-29-18-9-15(16(23(26)27)10-17(18)28-3)20(25)30-12(2)19(24)22-11-13-5-7-14(21)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,22,24).
What are the key properties of [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 436.85 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 46626102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).