ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate

C22H25N3O5 — CID 46798638

IUPACethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O5/c1-2-30-22(27)18-12-17(13-20(14-18)25(28)29)21(26)23-19-8-10-24(11-9-19)15-16-6-4-3-5-7-16/h3-7,12-14,19H,2,8-11,15H2,1H3,(H,23,26)
InChIKeyORELKJHQVJGUQR-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.17
Rot. Bonds7

About ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 46798638) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
PubChem CID46798638
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nameethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O5/c1-2-30-22(27)18-12-17(13-20(14-18)25(28)29)21(26)23-19-8-10-24(11-9-19)15-16-6-4-3-5-7-16/h3-7,12-14,19H,2,8-11,15H2,1H3,(H,23,26)
InChIKeyORELKJHQVJGUQR-UHFFFAOYSA-N
XLogP3.17
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate
CID 16962526
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
CID 112816351
ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 31843673
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
CID 51337947
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-nitrobenzamide
CID 55753843
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate (CID 46798638) is ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is ORELKJHQVJGUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-2-30-22(27)18-12-17(13-20(14-18)25(28)29)21(26)23-19-8-10-24(11-9-19)15-16-6-4-3-5-7-16/h3-7,12-14,19H,2,8-11,15H2,1H3,(H,23,26).
What are the key properties of ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 411.46 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 46798638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).