N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide

C15H21N3O3 — CID 108893412

IUPACN-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide
SMILESCCc1ccccc1OCNC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C15H21N3O3/c1-2-13-5-3-4-6-14(13)21-11-16-15(20)18-9-7-17(12-19)8-10-18/h3-6,12H,2,7-11H2,1H3,(H,16,20)
InChIKeyZNVYVBKKSCPTTN-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.07
Rot. Bonds5

About N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide

N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide (PubChem CID 108893412) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide
PubChem CID108893412
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide
SMILESCCc1ccccc1OCNC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C15H21N3O3/c1-2-13-5-3-4-6-14(13)21-11-16-15(20)18-9-7-17(12-19)8-10-18/h3-6,12H,2,7-11H2,1H3,(H,16,20)
InChIKeyZNVYVBKKSCPTTN-UHFFFAOYSA-N
XLogP1.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-formyl-N-[(2-methoxyphenoxy)methyl]piperazine-1-carboxamide
CID 108892305
4-(2,3-dimethylphenyl)-N-[(2-ethylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108893447
4-acetyl-N-[2-(2-ethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112971649
N-[2-(2-ethylphenoxy)ethyl]piperidine-1-carboxamide
CID 112971635
N-(2-ethoxyphenyl)-4-formylpiperazine-1-carboxamide
CID 108988617
methyl 4-[(2-methoxyphenoxy)methylcarbamoyl]piperazine-1-carboxylate
CID 108892416
ethyl 4-[(2-methoxyphenoxy)methylcarbamoyl]piperazine-1-carboxylate
CID 108892364
4-acetyl-N-(phenoxymethyl)piperazine-1-carboxamide
CID 108888799
N-[(2-ethylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108893210
4-formyl-N-(2-phenoxyethyl)piperazine-1-carboxamide
CID 108887105
N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide
CID 2100934
1-[(2-ethylphenoxy)methyl]-3-phenylurea
CID 108893317

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide?
The IUPAC name of N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide (CID 108893412) is N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide is CCc1ccccc1OCNC(=O)N1CCN(C=O)CC1.
What is the InChIKey of N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide?
The InChIKey is ZNVYVBKKSCPTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-13-5-3-4-6-14(13)21-11-16-15(20)18-9-7-17(12-19)8-10-18/h3-6,12H,2,7-11H2,1H3,(H,16,20).
What are the key properties of N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide?
N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide is sourced from PubChem (CID 108893412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).