N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide

C14H20ClN3O2 — CID 108877852

IUPACN-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide
SMILESCc1cc(OCNC(=O)N2CCNCC2)cc(C)c1Cl
InChIInChI=1S/C14H20ClN3O2/c1-10-7-12(8-11(2)13(10)15)20-9-17-14(19)18-5-3-16-4-6-18/h7-8,16H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyPOAFHDCBLAMNTF-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.91
Rot. Bonds3

About N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide

N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide (PubChem CID 108877852) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide
PubChem CID108877852
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide
SMILESCc1cc(OCNC(=O)N2CCNCC2)cc(C)c1Cl
InChIInChI=1S/C14H20ClN3O2/c1-10-7-12(8-11(2)13(10)15)20-9-17-14(19)18-5-3-16-4-6-18/h7-8,16H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyPOAFHDCBLAMNTF-UHFFFAOYSA-N
XLogP1.91
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethylphenoxy)methyl]morpholine-4-carboxamide
CID 108879035
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112977176
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108877907
N-[(3,5-dimethylphenyl)methyl]piperazine-1-carboxamide
CID 134452395
N-ethylpiperazine-1-carboxamide
CID 9207783
N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108879128
N-(2,3,5,6-tetramethylphenyl)piperazine-1-carboxamide
CID 82302374
4-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methyl]piperazine-1-carboxamide
CID 108879089
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea
CID 108878088

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide (CID 108877852) is N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide is Cc1cc(OCNC(=O)N2CCNCC2)cc(C)c1Cl.
What is the InChIKey of N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide?
The InChIKey is POAFHDCBLAMNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-10-7-12(8-11(2)13(10)15)20-9-17-14(19)18-5-3-16-4-6-18/h7-8,16H,3-6,9H2,1-2H3,(H,17,19).
What are the key properties of N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide?
N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide has a molecular weight of 297.79 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3,5-dimethylphenoxy)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 108877852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).