1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one

C21H34N2O3 — CID 119664096

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)N2CCC(OCCCN)CC2)c1
InChIInChI=1S/C21H34N2O3/c1-15(2)19-7-6-16(3)14-20(19)26-17(4)21(24)23-11-8-18(9-12-23)25-13-5-10-22/h6-7,14-15,17-18H,5,8-13,22H2,1-4H3
InChIKeyXRBDJRQFGXELFV-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.24
Rot. Bonds8

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one (PubChem CID 119664096) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
PubChem CID119664096
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)N2CCC(OCCCN)CC2)c1
InChIInChI=1S/C21H34N2O3/c1-15(2)19-7-6-16(3)14-20(19)26-17(4)21(24)23-11-8-18(9-12-23)25-13-5-10-22/h6-7,14-15,17-18H,5,8-13,22H2,1-4H3
InChIKeyXRBDJRQFGXELFV-UHFFFAOYSA-N
XLogP3.24
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119664095
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 119662092
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119662031
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 124588788
2-(5-methyl-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24696652
(2R)-N-(3-cyclopentyloxypropyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100667207
2-(3-acetylphenoxy)-1-[4-(3-aminopropoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 119661893
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051
2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399213
2-[methyl-[(4R)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399215
(2S)-1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 39416084
1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 119376206

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one (CID 119664096) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one is Cc1ccc(C(C)C)c(OC(C)C(=O)N2CCC(OCCCN)CC2)c1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
The InChIKey is XRBDJRQFGXELFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-15(2)19-7-6-16(3)14-20(19)26-17(4)21(24)23-11-8-18(9-12-23)25-13-5-10-22/h6-7,14-15,17-18H,5,8-13,22H2,1-4H3.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one has a molecular weight of 362.51 g/mol, XLogP of 3.24, 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]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 119664096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).