methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate

C23H26N2O5 — CID 24567040

IUPACmethyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCC(CCc3ccc(C)cc3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H26N2O5/c1-16-3-5-17(6-4-16)7-8-18-9-11-24(12-10-18)22(26)19-13-20(23(27)30-2)15-21(14-19)25(28)29/h3-6,13-15,18H,7-12H2,1-2H3
InChIKeyXFEKKPCVAUQDNZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.17
Rot. Bonds6

About methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate

methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate (PubChem CID 24567040) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate
PubChem CID24567040
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namemethyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCC(CCc3ccc(C)cc3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H26N2O5/c1-16-3-5-17(6-4-16)7-8-18-9-11-24(12-10-18)22(26)19-13-20(23(27)30-2)15-21(14-19)25(28)29/h3-6,13-15,18H,7-12H2,1-2H3
InChIKeyXFEKKPCVAUQDNZ-UHFFFAOYSA-N
XLogP4.17
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608433
methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
CID 1346445
methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
CID 86853723
N-[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 24567090
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate
CID 55473773
[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]methylurea
CID 25492389
2-methyl-5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]isoindole-1,3-dione
CID 46679856
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 24571460
ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 31843673
methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 46655845
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 46669710

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate (CID 24567040) is methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N2CCC(CCc3ccc(C)cc3)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate?
The InChIKey is XFEKKPCVAUQDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-16-3-5-17(6-4-16)7-8-18-9-11-24(12-10-18)22(26)19-13-20(23(27)30-2)15-21(14-19)25(28)29/h3-6,13-15,18H,7-12H2,1-2H3.
What are the key properties of methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate?
methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate has a molecular weight of 410.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate is sourced from PubChem (CID 24567040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).