1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one

C20H32N2O3 — CID 119662243

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one
SMILESCc1cc(C)c(C)c(OCCC(=O)N2CCC(OCCCN)CC2)c1
InChIInChI=1S/C20H32N2O3/c1-15-13-16(2)17(3)19(14-15)25-12-7-20(23)22-9-5-18(6-10-22)24-11-4-8-21/h13-14,18H,4-12,21H2,1-3H3
InChIKeyVEWAXMAPYIXGEU-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.74
Rot. Bonds8

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one (PubChem CID 119662243) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one
PubChem CID119662243
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one
SMILESCc1cc(C)c(C)c(OCCC(=O)N2CCC(OCCCN)CC2)c1
InChIInChI=1S/C20H32N2O3/c1-15-13-16(2)17(3)19(14-15)25-12-7-20(23)22-9-5-18(6-10-22)24-11-4-8-21/h13-14,18H,4-12,21H2,1-3H3
InChIKeyVEWAXMAPYIXGEU-UHFFFAOYSA-N
XLogP2.74
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119663321
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119664231
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 119664515
1-(3-aminopiperidin-1-yl)-3-(2,3,5-trimethylphenoxy)propan-1-one
CID 119378169
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119663099
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one;hydrochloride
CID 119631733
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-propoxypropan-1-one
CID 79736848
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 119663615
3-[3-[4-(3-aminopropoxy)piperidin-1-yl]-3-oxopropoxy]benzamide;hydrochloride
CID 119664640

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one (CID 119662243) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one is Cc1cc(C)c(C)c(OCCC(=O)N2CCC(OCCCN)CC2)c1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one?
The InChIKey is VEWAXMAPYIXGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-15-13-16(2)17(3)19(14-15)25-12-7-20(23)22-9-5-18(6-10-22)24-11-4-8-21/h13-14,18H,4-12,21H2,1-3H3.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one has a molecular weight of 348.49 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one is sourced from PubChem (CID 119662243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).