[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C21H29N3O6 — CID 7404270

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCCCC1
InChIInChI=1S/C21H29N3O6/c1-2-23(16-6-4-3-5-7-16)20(25)15-30-21(26)18-14-17(24(27)28)8-9-19(18)22-10-12-29-13-11-22/h8-9,14,16H,2-7,10-13,15H2,1H3
InChIKeyRSZXSICAAHSRPQ-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.77
Rot. Bonds7

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 7404270) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID7404270
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCCCC1
InChIInChI=1S/C21H29N3O6/c1-2-23(16-6-4-3-5-7-16)20(25)15-30-21(26)18-14-17(24(27)28)8-9-19(18)22-10-12-29-13-11-22/h8-9,14,16H,2-7,10-13,15H2,1H3
InChIKeyRSZXSICAAHSRPQ-UHFFFAOYSA-N
XLogP2.77
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 7404270) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is RSZXSICAAHSRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-2-23(16-6-4-3-5-7-16)20(25)15-30-21(26)18-14-17(24(27)28)8-9-19(18)22-10-12-29-13-11-22/h8-9,14,16H,2-7,10-13,15H2,1H3.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 419.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 7404270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).