[2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate

C23H27N3O5 — CID 3888075

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
SMILESCN(C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O5/c1-24(2)22(27)16-31-23(28)20-15-19(26(29)30)8-9-21(20)25-12-10-18(11-13-25)14-17-6-4-3-5-7-17/h3-9,15,18H,10-14,16H2,1-2H3
InChIKeyXNVCEBIXXCVVGA-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.30
Rot. Bonds7

About [2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate

[2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate (PubChem CID 3888075) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
PubChem CID3888075
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
SMILESCN(C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O5/c1-24(2)22(27)16-31-23(28)20-15-19(26(29)30)8-9-21(20)25-12-10-18(11-13-25)14-17-6-4-3-5-7-17/h3-9,15,18H,10-14,16H2,1-2H3
InChIKeyXNVCEBIXXCVVGA-UHFFFAOYSA-N
XLogP3.30
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2S)-5-oxopyrrolidin-2-yl]methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
CID 25354760
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16961352
2-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitrobenzamide
CID 3609597
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 46810953
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959065
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843764
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151
2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4217425

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate (CID 3888075) is [2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate is CN(C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
The InChIKey is XNVCEBIXXCVVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-24(2)22(27)16-31-23(28)20-15-19(26(29)30)8-9-21(20)25-12-10-18(11-13-25)14-17-6-4-3-5-7-17/h3-9,15,18H,10-14,16H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
[2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate has a molecular weight of 425.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate is sourced from PubChem (CID 3888075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).