ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate

C22H23N3O6 — CID 18286678

IUPACethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O6/c1-2-31-22(28)16-12-15(13-17(14-16)25(29)30)20(26)23-19-9-5-4-8-18(19)21(27)24-10-6-3-7-11-24/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,23,26)
InChIKeyALKKNKCZNABMQG-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.65
Rot. Bonds6

About ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate

ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate (PubChem CID 18286678) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
PubChem CID18286678
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O6/c1-2-31-22(28)16-12-15(13-17(14-16)25(29)30)20(26)23-19-9-5-4-8-18(19)21(27)24-10-6-3-7-11-24/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,23,26)
InChIKeyALKKNKCZNABMQG-UHFFFAOYSA-N
XLogP3.65
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.65
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 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 3938037
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate
CID 33303189
ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate
CID 16959263
ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311598
ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 25444278
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate
CID 43068785
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061995

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate?
The IUPAC name of ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate (CID 18286678) is ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate is CCOC(=O)c1cc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate?
The InChIKey is ALKKNKCZNABMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-2-31-22(28)16-12-15(13-17(14-16)25(29)30)20(26)23-19-9-5-4-8-18(19)21(27)24-10-6-3-7-11-24/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,23,26).
What are the key properties of ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate?
ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate has a molecular weight of 425.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 18286678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).