[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C20H20ClN3O7 — CID 55425893

IUPAC[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccccc1CNC(=O)C(C)OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O7/c1-12(19(26)22-10-14-5-3-4-6-17(14)30-2)31-18(25)11-23-20(27)13-7-8-15(21)16(9-13)24(28)29/h3-9,12H,10-11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyYTYDDEWKFGNOQB-UHFFFAOYSA-N
MW449.85 g/mol
LogP2.23
Rot. Bonds9

About [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 55425893) has the molecular formula C20H20ClN3O7 and a molecular weight of 449.85 g/mol. Its IUPAC name is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID55425893
Molecular FormulaC20H20ClN3O7
Molecular Weight449.85 g/mol
Exact Mass449.10
IUPAC Name[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccccc1CNC(=O)C(C)OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O7/c1-12(19(26)22-10-14-5-3-4-6-17(14)30-2)31-18(25)11-23-20(27)13-7-8-15(21)16(9-13)24(28)29/h3-9,12H,10-11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyYTYDDEWKFGNOQB-UHFFFAOYSA-N
XLogP2.23
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 52.23
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-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 46791490
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320498
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320639
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 98869594
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8738550
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363556
3,4-dichloro-N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]benzamide
CID 9246284
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 95970560
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003341
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 55425893) is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is COc1ccccc1CNC(=O)C(C)OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is YTYDDEWKFGNOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O7/c1-12(19(26)22-10-14-5-3-4-6-17(14)30-2)31-18(25)11-23-20(27)13-7-8-15(21)16(9-13)24(28)29/h3-9,12H,10-11H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 449.85 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 55425893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).