ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate

C21H26N4O4 — CID 169385484

IUPACethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2CNNc2ccccc2)CC1
InChIInChI=1S/C21H26N4O4/c1-2-29-21(26)16-10-12-24(13-11-16)20-9-8-19(25(27)28)14-17(20)15-22-23-18-6-4-3-5-7-18/h3-9,14,16,22-23H,2,10-13,15H2,1H3
InChIKeyPUELRBBQQVVAJH-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.49
Rot. Bonds8

About ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate

ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate (PubChem CID 169385484) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate
PubChem CID169385484
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nameethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2CNNc2ccccc2)CC1
InChIInChI=1S/C21H26N4O4/c1-2-29-21(26)16-10-12-24(13-11-16)20-9-8-19(25(27)28)14-17(20)15-22-23-18-6-4-3-5-7-18/h3-9,14,16,22-23H,2,10-13,15H2,1H3
InChIKeyPUELRBBQQVVAJH-UHFFFAOYSA-N
XLogP3.49
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[[5-nitro-2-(4-phenylpiperazin-1-yl)phenyl]methyl]-2-phenylhydrazine
CID 169386939
ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168532604
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168626689
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168623746
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate (CID 169385484) is ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2CNNc2ccccc2)CC1.
What is the InChIKey of ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate?
The InChIKey is PUELRBBQQVVAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-2-29-21(26)16-10-12-24(13-11-16)20-9-8-19(25(27)28)14-17(20)15-22-23-18-6-4-3-5-7-18/h3-9,14,16,22-23H,2,10-13,15H2,1H3.
What are the key properties of ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate?
ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 169385484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).