[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate

C17H22N4O7 — CID 55459486

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OC(C)C(=O)NC(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O7/c1-10(15(22)20-17(24)19-12-4-5-12)28-16(23)11-3-6-13(18-7-8-27-2)14(9-11)21(25)26/h3,6,9-10,12,18H,4-5,7-8H2,1-2H3,(H2,19,20,22,24)
InChIKeyMJWXWNKUDZNHHY-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.19
Rot. Bonds9

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate (PubChem CID 55459486) has the molecular formula C17H22N4O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate
PubChem CID55459486
Molecular FormulaC17H22N4O7
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OC(C)C(=O)NC(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O7/c1-10(15(22)20-17(24)19-12-4-5-12)28-16(23)11-3-6-13(18-7-8-27-2)14(9-11)21(25)26/h3,6,9-10,12,18H,4-5,7-8H2,1-2H3,(H2,19,20,22,24)
InChIKeyMJWXWNKUDZNHHY-UHFFFAOYSA-N
XLogP1.19
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
N-cyclopropyl-1-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperidine-4-carboxamide
CID 55904913
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7726026
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 55459019
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46622969

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate (CID 55459486) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate is COCCNc1ccc(C(=O)OC(C)C(=O)NC(=O)NC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate?
The InChIKey is MJWXWNKUDZNHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O7/c1-10(15(22)20-17(24)19-12-4-5-12)28-16(23)11-3-6-13(18-7-8-27-2)14(9-11)21(25)26/h3,6,9-10,12,18H,4-5,7-8H2,1-2H3,(H2,19,20,22,24).
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate has a molecular weight of 394.38 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-methoxyethylamino)-3-nitrobenzoate is sourced from PubChem (CID 55459486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).