N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide

C18H29N3O2 — CID 108877592

IUPACN-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide
SMILESCc1ccc(OCNC(=O)N2CCN(C)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C18H29N3O2/c1-14-6-7-16(15(12-14)18(2,3)4)23-13-19-17(22)21-10-8-20(5)9-11-21/h6-7,12H,8-11,13H2,1-5H3,(H,19,22)
InChIKeyLGTZCUSYCFZLSJ-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.59
Rot. Bonds3

About N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide

N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide (PubChem CID 108877592) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide
PubChem CID108877592
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC NameN-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide
SMILESCc1ccc(OCNC(=O)N2CCN(C)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C18H29N3O2/c1-14-6-7-16(15(12-14)18(2,3)4)23-13-19-17(22)21-10-8-20(5)9-11-21/h6-7,12H,8-11,13H2,1-5H3,(H,19,22)
InChIKeyLGTZCUSYCFZLSJ-UHFFFAOYSA-N
XLogP2.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
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

ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate
CID 108877627
N-[(2-tert-butyl-4-methylphenoxy)methyl]-2-methylpiperidine-1-carboxamide
CID 108877640
N-[(2,4-dimethylphenoxy)methyl]-4-ethylpiperazine-1-carboxamide
CID 108870773
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472
N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
CID 108877729
N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112973614
N-[(2,4-dimethylphenoxy)methyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108870644
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546462
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108877565
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108877751
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2,6-difluorophenyl)urea
CID 108877630

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide (CID 108877592) is N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide is Cc1ccc(OCNC(=O)N2CCN(C)CC2)c(C(C)(C)C)c1.
What is the InChIKey of N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is LGTZCUSYCFZLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14-6-7-16(15(12-14)18(2,3)4)23-13-19-17(22)21-10-8-20(5)9-11-21/h6-7,12H,8-11,13H2,1-5H3,(H,19,22).
What are the key properties of N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide?
N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 108877592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).