2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide

C27H39N3O2 — CID 91038471

IUPAC2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
SMILESCCC(C)(Oc1cc(C)c(N)c(C)c1C)C(=O)NC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H39N3O2/c1-6-27(5,32-24-18-19(2)25(28)21(4)20(24)3)26(31)29-23-13-16-30(17-14-23)15-12-22-10-8-7-9-11-22/h7-11,18,23H,6,12-17,28H2,1-5H3,(H,29,31)
InChIKeyWSYRCXYIIOTKSV-UHFFFAOYSA-N
MW437.63 g/mol
LogP4.56
Rot. Bonds8

About 2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide

2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide (PubChem CID 91038471) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide.

Molecular Properties

Compound Name2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
PubChem CID91038471
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
SMILESCCC(C)(Oc1cc(C)c(N)c(C)c1C)C(=O)NC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H39N3O2/c1-6-27(5,32-24-18-19(2)25(28)21(4)20(24)3)26(31)29-23-13-16-30(17-14-23)15-12-22-10-8-7-9-11-22/h7-11,18,23H,6,12-17,28H2,1-5H3,(H,29,31)
InChIKeyWSYRCXYIIOTKSV-UHFFFAOYSA-N
XLogP4.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-[2-(2-methylanilino)-2-oxoethyl]piperidin-4-yl]propanamide
CID 20583310
(2S)-2-amino-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;dihydrochloride
CID 119844586
2-amino-N-(1-benzylpyrrolidin-3-yl)-2-methylpentanamide
CID 60847713
oxalic acid;bis(N-[1-(2-phenylethyl)piperidin-4-yl]propanamide)
CID 146470915
oxalic acid;N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 118877840
5-(2-hydroxypropan-2-yl)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]-1H-indole-3-carboxamide;hydrochloride
CID 70490777
N-[1-[2-(3,4-dimethylphenyl)ethyl]piperidin-4-yl]benzamide
CID 21413261
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
(2R)-2-amino-3-methyl-3-methylsulfanyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 157018144
2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide
CID 91258052
2,5-dimethyl-N-[1-(2-phenylethyl)piperidin-4-yl]pyrazole-3-carboxamide
CID 175649732
[2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate
CID 23326408

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide?
The IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide (CID 91038471) is 2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide.
What is the SMILES notation for 2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide?
The canonical SMILES for 2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide is CCC(C)(Oc1cc(C)c(N)c(C)c1C)C(=O)NC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide?
The InChIKey is WSYRCXYIIOTKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-6-27(5,32-24-18-19(2)25(28)21(4)20(24)3)26(31)29-23-13-16-30(17-14-23)15-12-22-10-8-7-9-11-22/h7-11,18,23H,6,12-17,28H2,1-5H3,(H,29,31).
What are the key properties of 2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide?
2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide has a molecular weight of 437.63 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 91038471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).