[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C20H19ClN4O7 — CID 27013135

IUPAC[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C20H19ClN4O7/c1-11-4-3-5-15(12(11)2)23-20(29)24-17(26)10-32-18(27)9-22-19(28)13-6-7-14(21)16(8-13)25(30)31/h3-8H,9-10H2,1-2H3,(H,22,28)(H2,23,24,26,29)
InChIKeyMKWPQHOCXPIUDJ-UHFFFAOYSA-N
MW462.85 g/mol
LogP2.49
Rot. Bonds7

About [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 27013135) has the molecular formula C20H19ClN4O7 and a molecular weight of 462.85 g/mol. Its IUPAC name is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID27013135
Molecular FormulaC20H19ClN4O7
Molecular Weight462.85 g/mol
Exact Mass462.09
IUPAC Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C20H19ClN4O7/c1-11-4-3-5-15(12(11)2)23-20(29)24-17(26)10-32-18(27)9-22-19(28)13-6-7-14(21)16(8-13)25(30)31/h3-8H,9-10H2,1-2H3,(H,22,28)(H2,23,24,26,29)
InChIKeyMKWPQHOCXPIUDJ-UHFFFAOYSA-N
XLogP2.49
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.85
LogP ≤ 52.49
H-Bond Donors ≤ 53
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-methyl-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 27238678
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 27013138
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29385690
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 27013135) is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is Cc1cccc(NC(=O)NC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is MKWPQHOCXPIUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O7/c1-11-4-3-5-15(12(11)2)23-20(29)24-17(26)10-32-18(27)9-22-19(28)13-6-7-14(21)16(8-13)25(30)31/h3-8H,9-10H2,1-2H3,(H,22,28)(H2,23,24,26,29).
What are the key properties of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 462.85 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 27013135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).