N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide

C16H21N3O2 — CID 47036492

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide
SMILESCc1cccc(C)c1OCCNC(=O)CCn1cccn1
InChIInChI=1S/C16H21N3O2/c1-13-5-3-6-14(2)16(13)21-12-9-17-15(20)7-11-19-10-4-8-18-19/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,17,20)
InChIKeyWCDABOLKHABVEP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.09
Rot. Bonds7

About N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide

N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide (PubChem CID 47036492) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide
PubChem CID47036492
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide
SMILESCc1cccc(C)c1OCCNC(=O)CCn1cccn1
InChIInChI=1S/C16H21N3O2/c1-13-5-3-6-14(2)16(13)21-12-9-17-15(20)7-11-19-10-4-8-18-19/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,17,20)
InChIKeyWCDABOLKHABVEP-UHFFFAOYSA-N
XLogP2.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 55717025
N-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanamide
CID 113100718
4-[(2,6-dimethylphenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332359
N-[[4-(aminomethyl)phenyl]methyl]-3-pyrazol-1-ylpropanamide
CID 81089925
N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide
CID 108572936
3-(2,6-dimethylphenoxy)-N-(4-hydroxybutyl)propanamide
CID 106843337
N-(2-acetamidoethyl)-4-(2,6-dimethylphenoxy)butanamide
CID 108572937
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide
CID 55716936
4-(4-methoxyphenoxy)-N-(3-pyrazol-1-ylpropyl)butanamide
CID 37394128
N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55717117
3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 55595653
N-[2-(2,6-dimethylphenoxy)ethyl]-4-ethylpiperazine-1-carboxamide
CID 112973265

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide (CID 47036492) is N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide is Cc1cccc(C)c1OCCNC(=O)CCn1cccn1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide?
The InChIKey is WCDABOLKHABVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13-5-3-6-14(2)16(13)21-12-9-17-15(20)7-11-19-10-4-8-18-19/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,17,20).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide has a molecular weight of 287.36 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-3-pyrazol-1-ylpropanamide is sourced from PubChem (CID 47036492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).