ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate

C16H21N5O5 — CID 168532604

IUPACethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=NNC(N)=O)CC1
InChIInChI=1S/C16H21N5O5/c1-2-26-15(22)11-5-7-20(8-6-11)14-4-3-13(21(24)25)9-12(14)10-18-19-16(17)23/h3-4,9-11H,2,5-8H2,1H3,(H3,17,19,23)
InChIKeyGDPKBXUDCPHDBL-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.38
Rot. Bonds6

About ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate

ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate (PubChem CID 168532604) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate
PubChem CID168532604
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Nameethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=NNC(N)=O)CC1
InChIInChI=1S/C16H21N5O5/c1-2-26-15(22)11-5-7-20(8-6-11)14-4-3-13(21(24)25)9-12(14)10-18-19-16(17)23/h3-4,9-11H,2,5-8H2,1H3,(H3,17,19,23)
InChIKeyGDPKBXUDCPHDBL-UHFFFAOYSA-N
XLogP1.38
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.38
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': 'imine_1', '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

ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168626689
1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3289715
ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168623746
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
ethyl 1-[4-nitro-2-[(2-phenylhydrazinyl)methyl]phenyl]piperidine-4-carboxylate
CID 169385484
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
2-(2-methoxyphenoxy)-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126002244
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate (CID 168532604) is ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=NNC(N)=O)CC1.
What is the InChIKey of ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate?
The InChIKey is GDPKBXUDCPHDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5/c1-2-26-15(22)11-5-7-20(8-6-11)14-4-3-13(21(24)25)9-12(14)10-18-19-16(17)23/h3-4,9-11H,2,5-8H2,1H3,(H3,17,19,23).
What are the key properties of ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate?
ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate is sourced from PubChem (CID 168532604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).