N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide

C16H25N3O3 — CID 108879128

IUPACN-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
SMILESCc1ccc(OCNC(=O)N2CCN(CCO)CC2)cc1C
InChIInChI=1S/C16H25N3O3/c1-13-3-4-15(11-14(13)2)22-12-17-16(21)19-7-5-18(6-8-19)9-10-20/h3-4,11,20H,5-10,12H2,1-2H3,(H,17,21)
InChIKeyPZTLKJPJMBMOLA-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.96
Rot. Bonds5

About N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide

N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide (PubChem CID 108879128) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
PubChem CID108879128
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC NameN-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
SMILESCc1ccc(OCNC(=O)N2CCN(CCO)CC2)cc1C
InChIInChI=1S/C16H25N3O3/c1-13-3-4-15(11-14(13)2)22-12-17-16(21)19-7-5-18(6-8-19)9-10-20/h3-4,11,20H,5-10,12H2,1-2H3,(H,17,21)
InChIKeyPZTLKJPJMBMOLA-UHFFFAOYSA-N
XLogP0.96
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methyl]piperazine-1-carboxamide
CID 108879089
N-[(3,4-dimethylphenoxy)methyl]morpholine-4-carboxamide
CID 108879035
4-(2-hydroxyethyl)-N-[3-(4-methylphenoxy)propyl]piperazine-1-carboxamide
CID 108881347
N-[(3,4-dimethylphenoxy)methyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 108879278
2-(3,4-dimethylphenoxy)-1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110308570
2-[4-[[4-(3,4-dimethylphenoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 91774740
4-(2-aminoethyl)-N-[(2,3-dimethylphenoxy)methyl]piperazine-1-carboxamide
CID 108878343
4-(2-hydroxyethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 108890532
N-[2-(3,4-dimethylphenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 112974123
N-[(2,4-dimethylphenoxy)methyl]-4-ethylpiperazine-1-carboxamide
CID 108870773
1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 18590108
4-acetyl-N-(phenoxymethyl)piperazine-1-carboxamide
CID 108888799

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide (CID 108879128) is N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide is Cc1ccc(OCNC(=O)N2CCN(CCO)CC2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide?
The InChIKey is PZTLKJPJMBMOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-13-3-4-15(11-14(13)2)22-12-17-16(21)19-7-5-18(6-8-19)9-10-20/h3-4,11,20H,5-10,12H2,1-2H3,(H,17,21).
What are the key properties of N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide?
N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide has a molecular weight of 307.39 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide is sourced from PubChem (CID 108879128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).