[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C20H20N4O6 — CID 7650999

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O6/c1-21-16-9-6-12(10-17(16)24(28)29)20(27)30-11-18(25)23-15-5-3-2-4-14(15)19(26)22-13-7-8-13/h2-6,9-10,13,21H,7-8,11H2,1H3,(H,22,26)(H,23,25)
InChIKeyPVFICVYBXYWTSW-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.32
Rot. Bonds8

About [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7650999) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7650999
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O6/c1-21-16-9-6-12(10-17(16)24(28)29)20(27)30-11-18(25)23-15-5-3-2-4-14(15)19(26)22-13-7-8-13/h2-6,9-10,13,21H,7-8,11H2,1H3,(H,22,26)(H,23,25)
InChIKeyPVFICVYBXYWTSW-UHFFFAOYSA-N
XLogP2.32
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.32
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-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 9454767
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838966
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7261632
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650684
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535606
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597355

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7650999) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is PVFICVYBXYWTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-21-16-9-6-12(10-17(16)24(28)29)20(27)30-11-18(25)23-15-5-3-2-4-14(15)19(26)22-13-7-8-13/h2-6,9-10,13,21H,7-8,11H2,1H3,(H,22,26)(H,23,25).
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 412.40 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).