2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide

C27H37N3O2 — CID 163512958

IUPAC2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide
SMILESCc1cc(OC(C)C(=O)NC2CCN(C3CC(c4ccccc4)C3)CC2)c(C)c(C)c1N
InChIInChI=1S/C27H37N3O2/c1-17-14-25(18(2)19(3)26(17)28)32-20(4)27(31)29-23-10-12-30(13-11-23)24-15-22(16-24)21-8-6-5-7-9-21/h5-9,14,20,22-24H,10-13,15-16,28H2,1-4H3,(H,29,31)
InChIKeyDEGDVRVMGQBNTM-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.49
Rot. Bonds6

About 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide

2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide (PubChem CID 163512958) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide
PubChem CID163512958
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide
SMILESCc1cc(OC(C)C(=O)NC2CCN(C3CC(c4ccccc4)C3)CC2)c(C)c(C)c1N
InChIInChI=1S/C27H37N3O2/c1-17-14-25(18(2)19(3)26(17)28)32-20(4)27(31)29-23-10-12-30(13-11-23)24-15-22(16-24)21-8-6-5-7-9-21/h5-9,14,20,22-24H,10-13,15-16,28H2,1-4H3,(H,29,31)
InChIKeyDEGDVRVMGQBNTM-UHFFFAOYSA-N
XLogP4.49
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide?
The IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide (CID 163512958) is 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide.
What is the SMILES notation for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide?
The canonical SMILES for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide is Cc1cc(OC(C)C(=O)NC2CCN(C3CC(c4ccccc4)C3)CC2)c(C)c(C)c1N.
What is the InChIKey of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide?
The InChIKey is DEGDVRVMGQBNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-17-14-25(18(2)19(3)26(17)28)32-20(4)27(31)29-23-10-12-30(13-11-23)24-15-22(16-24)21-8-6-5-7-9-21/h5-9,14,20,22-24H,10-13,15-16,28H2,1-4H3,(H,29,31).
What are the key properties of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide?
2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(3-phenylcyclobutyl)piperidin-4-yl]propanamide has a molecular weight of 435.61 g/mol, XLogP of 4.49, 6 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-(3-phenylcyclobutyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 163512958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).