N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide

C14H18ClN3O3 — CID 112970900

IUPACN-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
SMILESO=CN1CCN(C(=O)NCCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClN3O3/c15-12-1-3-13(4-2-12)21-10-5-16-14(20)18-8-6-17(11-19)7-9-18/h1-4,11H,5-10H2,(H,16,20)
InChIKeyMWIGCPRJRZQLMM-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.20
Rot. Bonds5

About N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide

N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide (PubChem CID 112970900) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
PubChem CID112970900
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
SMILESO=CN1CCN(C(=O)NCCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClN3O3/c15-12-1-3-13(4-2-12)21-10-5-16-14(20)18-8-6-17(11-19)7-9-18/h1-4,11H,5-10H2,(H,16,20)
InChIKeyMWIGCPRJRZQLMM-UHFFFAOYSA-N
XLogP1.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-formyl-N-(2-phenoxyethyl)piperazine-1-carboxamide
CID 108887105
ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112970922
N-[2-(4-chlorophenoxy)ethyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110895069
N-[2-(3-fluorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
CID 112970333
4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112974263
N-[2-(4-chlorophenoxy)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111437978
N-[2-(4-chlorophenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 27532771
N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide
CID 127572595
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
4-chloro-N-[2-(4-chlorophenoxy)ethyl]butanamide
CID 82109522
N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
CID 112970074
N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide
CID 112976355

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide (CID 112970900) is N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide is O=CN1CCN(C(=O)NCCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide?
The InChIKey is MWIGCPRJRZQLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-12-1-3-13(4-2-12)21-10-5-16-14(20)18-8-6-17(11-19)7-9-18/h1-4,11H,5-10H2,(H,16,20).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide?
N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide has a molecular weight of 311.77 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide is sourced from PubChem (CID 112970900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).