[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate

C25H21N5O8 — CID 3335730

IUPAC[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2ccc(C(N)=O)cc2)ccc1OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H21N5O8/c1-14(28-29-24(33)23(32)27-17-10-7-15(8-11-17)22(26)31)16-9-12-20(21(13-16)37-2)38-25(34)18-5-3-4-6-19(18)30(35)36/h3-13H,1-2H3,(H2,26,31)(H,27,32)(H,29,33)
InChIKeyMCJAVRGOVVEZBQ-UHFFFAOYSA-N
MW519.47 g/mol
LogP2.40
Rot. Bonds8

About [4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate

[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate (PubChem CID 3335730) has the molecular formula C25H21N5O8 and a molecular weight of 519.47 g/mol. Its IUPAC name is [4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate
PubChem CID3335730
Molecular FormulaC25H21N5O8
Molecular Weight519.47 g/mol
Exact Mass519.14
IUPAC Name[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2ccc(C(N)=O)cc2)ccc1OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H21N5O8/c1-14(28-29-24(33)23(32)27-17-10-7-15(8-11-17)22(26)31)16-9-12-20(21(13-16)37-2)38-25(34)18-5-3-4-6-19(18)30(35)36/h3-13H,1-2H3,(H2,26,31)(H,27,32)(H,29,33)
InChIKeyMCJAVRGOVVEZBQ-UHFFFAOYSA-N
XLogP2.40
TPSA192.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 5090384
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 19661490
[4-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-nitrobenzoate
CID 4149148
[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 3322567
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4245077
N-(4-carbamoylphenyl)-N'-[1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 3523967
N-(4-bromophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 3676741
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19661211
[4-[N-[[2-(4-bromoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methylbenzoate
CID 4059758
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659512

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate?
The IUPAC name of [4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate (CID 3335730) is [4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate.
What is the SMILES notation for [4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate?
The canonical SMILES for [4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate is COc1cc(C(C)=NNC(=O)C(=O)Nc2ccc(C(N)=O)cc2)ccc1OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate?
The InChIKey is MCJAVRGOVVEZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O8/c1-14(28-29-24(33)23(32)27-17-10-7-15(8-11-17)22(26)31)16-9-12-20(21(13-16)37-2)38-25(34)18-5-3-4-6-19(18)30(35)36/h3-13H,1-2H3,(H2,26,31)(H,27,32)(H,29,33).
What are the key properties of [4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate?
[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate has a molecular weight of 519.47 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate is sourced from PubChem (CID 3335730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).