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

C28H39N3O2 — CID 91258052

IUPAC2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide
SMILESCCC(Oc1cc(C)c(N)c(C)c1C)C(=O)NC1CCN(CC2CC2c2ccccc2)CC1
InChIInChI=1S/C28H39N3O2/c1-5-25(33-26-15-18(2)27(29)20(4)19(26)3)28(32)30-23-11-13-31(14-12-23)17-22-16-24(22)21-9-7-6-8-10-21/h6-10,15,22-25H,5,11-14,16-17,29H2,1-4H3,(H,30,32)
InChIKeyZALPITXZZULFQP-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.74
Rot. Bonds8

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

2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide (PubChem CID 91258052) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide.

Molecular Properties

Compound Name2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide
PubChem CID91258052
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide
SMILESCCC(Oc1cc(C)c(N)c(C)c1C)C(=O)NC1CCN(CC2CC2c2ccccc2)CC1
InChIInChI=1S/C28H39N3O2/c1-5-25(33-26-15-18(2)27(29)20(4)19(26)3)28(32)30-23-11-13-31(14-12-23)17-22-16-24(22)21-9-7-6-8-10-21/h6-10,15,22-25H,5,11-14,16-17,29H2,1-4H3,(H,30,32)
InChIKeyZALPITXZZULFQP-UHFFFAOYSA-N
XLogP4.74
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.74
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)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide
CID 91548392
2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide
CID 163512958
2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide
CID 87634387
2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 91038471
(2S)-2-(3-chlorophenoxy)-N-(1-ethylpiperidin-4-yl)butanamide
CID 27234131
(2S)-2-(3-methylphenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 95119203
(2R)-N-cyclopentyl-2-(2,3-dimethylphenoxy)butanamide
CID 92677449
2-(2-fluorophenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 53286385
2-(4-amino-2,3,5-trimethylphenoxy)-2-methyl-N-[1-[2-(2-methylanilino)-2-oxoethyl]piperidin-4-yl]propanamide
CID 20583310
(2S)-N-cyclooctyl-2-(2,3-dimethylphenoxy)butanamide
CID 94027154
(2S)-N-cyclopropyl-2-(2-methoxyphenoxy)butanamide
CID 9172668
2-(4-chloro-3,5-dimethylphenoxy)-N-(1-ethylpiperidin-4-yl)butanamide
CID 25236012

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide?
The IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide (CID 91258052) is 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide.
What is the SMILES notation for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide?
The canonical SMILES for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide is CCC(Oc1cc(C)c(N)c(C)c1C)C(=O)NC1CCN(CC2CC2c2ccccc2)CC1.
What is the InChIKey of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide?
The InChIKey is ZALPITXZZULFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-5-25(33-26-15-18(2)27(29)20(4)19(26)3)28(32)30-23-11-13-31(14-12-23)17-22-16-24(22)21-9-7-6-8-10-21/h6-10,15,22-25H,5,11-14,16-17,29H2,1-4H3,(H,30,32).
What are the key properties of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide?
2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide has a molecular weight of 449.64 g/mol, XLogP of 4.74, 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)-N-[1-[(2-phenylcyclopropyl)methyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 91258052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).