[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate

C23H27N3O5 — CID 46810953

IUPAC[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
SMILESCC(c1ccccc1)N(C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C23H27N3O5/c1-17(18-9-5-3-6-10-18)24(2)22(27)16-31-23(28)20-15-19(26(29)30)11-12-21(20)25-13-7-4-8-14-25/h3,5-6,9-12,15,17H,4,7-8,13-14,16H2,1-2H3
InChIKeyPXKPWEZHRZFEGZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.96
Rot. Bonds7

About [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate (PubChem CID 46810953) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
PubChem CID46810953
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
SMILESCC(c1ccccc1)N(C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C23H27N3O5/c1-17(18-9-5-3-6-10-18)24(2)22(27)16-31-23(28)20-15-19(26(29)30)11-12-21(20)25-13-7-4-8-14-25/h3,5-6,9-12,15,17H,4,7-8,13-14,16H2,1-2H3
InChIKeyPXKPWEZHRZFEGZ-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
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

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843764
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16961352
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-(dimethylamino)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
CID 3888075
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959065
[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

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate?
The IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate (CID 46810953) is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate?
The canonical SMILES for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate is CC(c1ccccc1)N(C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate?
The InChIKey is PXKPWEZHRZFEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-17(18-9-5-3-6-10-18)24(2)22(27)16-31-23(28)20-15-19(26(29)30)11-12-21(20)25-13-7-4-8-14-25/h3,5-6,9-12,15,17H,4,7-8,13-14,16H2,1-2H3.
What are the key properties of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate?
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate has a molecular weight of 425.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 46810953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).