N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide

C20H24ClN3O2 — CID 112976841

IUPACN-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
SMILESCc1ccc(Cl)c(OCCNC(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H24ClN3O2/c1-16-7-8-18(21)19(15-16)26-14-9-22-20(25)24-12-10-23(11-13-24)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,22,25)
InChIKeyQALULDBAWBMHSP-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.56
Rot. Bonds5

About N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide

N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide (PubChem CID 112976841) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
PubChem CID112976841
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC NameN-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
SMILESCc1ccc(Cl)c(OCCNC(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H24ClN3O2/c1-16-7-8-18(21)19(15-16)26-14-9-22-20(25)24-12-10-23(11-13-24)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,22,25)
InChIKeyQALULDBAWBMHSP-UHFFFAOYSA-N
XLogP3.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112973642
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112977176
4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112973655
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylpiperidine-1-carboxamide
CID 112976866
N-[2-(2,4-difluorophenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112976157
4-(3-chlorophenyl)-N-[2-(2-fluorophenoxy)ethyl]piperazine-1-carboxamide
CID 27535774
N-(3-methoxypropyl)-4-phenylpiperazine-1-carboxamide
CID 47128071
N-[2-(2-chlorophenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112970539
2-(2-chloro-5-methylphenoxy)ethylurea
CID 82081437
N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112973614
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
4-phenyl-N-propylpiperazine-1-carboxamide
CID 4597533

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide (CID 112976841) is N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide is Cc1ccc(Cl)c(OCCNC(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is QALULDBAWBMHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-16-7-8-18(21)19(15-16)26-14-9-22-20(25)24-12-10-23(11-13-24)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,22,25).
What are the key properties of N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide?
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 373.88 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 112976841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).