[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C23H27N3O7 — CID 46607218

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1
InChIInChI=1S/C23H27N3O7/c1-15(18-13-17(31-2)7-9-21(18)32-3)24-22(27)14-33-23(28)19-12-16(26(29)30)6-8-20(19)25-10-4-5-11-25/h6-9,12-13,15H,4-5,10-11,14H2,1-3H3,(H,24,27)
InChIKeyHKXPEYIAMUBJRY-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.25
Rot. Bonds9

About [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 46607218) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID46607218
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1
InChIInChI=1S/C23H27N3O7/c1-15(18-13-17(31-2)7-9-21(18)32-3)24-22(27)14-33-23(28)19-12-16(26(29)30)6-8-20(19)25-10-4-5-11-25/h6-9,12-13,15H,4-5,10-11,14H2,1-3H3,(H,24,27)
InChIKeyHKXPEYIAMUBJRY-UHFFFAOYSA-N
XLogP3.25
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666
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CID 7405545
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 55397486
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843907
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777410
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837305
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844106
[2-(2-methoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 4829003
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 46607218) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is COc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is HKXPEYIAMUBJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-15(18-13-17(31-2)7-9-21(18)32-3)24-22(27)14-33-23(28)19-12-16(26(29)30)6-8-20(19)25-10-4-5-11-25/h6-9,12-13,15H,4-5,10-11,14H2,1-3H3,(H,24,27).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 457.48 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 46607218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).