4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide

C21H27N3O3 — CID 108871201

IUPAC4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)NC(C)Oc3ccc(O)cc3)CC2)c1C
InChIInChI=1S/C21H27N3O3/c1-15-5-4-6-20(16(15)2)23-11-13-24(14-12-23)21(26)22-17(3)27-19-9-7-18(25)8-10-19/h4-10,17,25H,11-14H2,1-3H3,(H,22,26)
InChIKeyUKHRELJNHUJRNM-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.27
Rot. Bonds4

About 4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide

4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide (PubChem CID 108871201) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide
PubChem CID108871201
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)NC(C)Oc3ccc(O)cc3)CC2)c1C
InChIInChI=1S/C21H27N3O3/c1-15-5-4-6-20(16(15)2)23-11-13-24(14-12-23)21(26)22-17(3)27-19-9-7-18(25)8-10-19/h4-10,17,25H,11-14H2,1-3H3,(H,22,26)
InChIKeyUKHRELJNHUJRNM-UHFFFAOYSA-N
XLogP3.27
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.27
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-fluorophenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide
CID 108871212
N-[1-(4-chlorophenoxy)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108880006
N'-benzoyl-4-(2,3-dimethylphenyl)piperazine-1-carbohydrazide
CID 51113389
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
N-[1-(4-hydroxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108871103
4-(2,3-dimethylphenyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108893074
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methylamino)propan-1-one
CID 60719002
N-(cyclopropylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 25349553
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7997587
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40652874
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 51082075

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide (CID 108871201) is 4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide is Cc1cccc(N2CCN(C(=O)NC(C)Oc3ccc(O)cc3)CC2)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide?
The InChIKey is UKHRELJNHUJRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-5-4-6-20(16(15)2)23-11-13-24(14-12-23)21(26)22-17(3)27-19-9-7-18(25)8-10-19/h4-10,17,25H,11-14H2,1-3H3,(H,22,26).
What are the key properties of 4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide?
4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N-[1-(4-hydroxyphenoxy)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 108871201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).