[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

C20H21N3O6 — CID 7650040

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-28-18-5-3-2-4-14(18)11-21-19(24)12-29-20(25)13-6-9-16(22-15-7-8-15)17(10-13)23(26)27/h2-6,9-10,15,22H,7-8,11-12H2,1H3,(H,21,24)
InChIKeyXZRDXUPIYKXNSW-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.65
Rot. Bonds9

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7650040) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7650040
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-28-18-5-3-2-4-14(18)11-21-19(24)12-29-20(25)13-6-9-16(22-15-7-8-15)17(10-13)23(26)27/h2-6,9-10,15,22H,7-8,11-12H2,1H3,(H,21,24)
InChIKeyXZRDXUPIYKXNSW-UHFFFAOYSA-N
XLogP2.65
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
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

[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650072
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 27428787
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347261
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650140
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649995
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650017

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7650040) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is COc1ccccc1CNC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is XZRDXUPIYKXNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-28-18-5-3-2-4-14(18)11-21-19(24)12-29-20(25)13-6-9-16(22-15-7-8-15)17(10-13)23(26)27/h2-6,9-10,15,22H,7-8,11-12H2,1H3,(H,21,24).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 399.40 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).