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

C21H35ClN2O3 — CID 119664095

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)N2CCC(OCCCN)CC2)c1.Cl
InChIInChI=1S/C21H34N2O3.ClH/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;1H
InChIKeySSABSZJLIFPXNH-UHFFFAOYSA-N
MW398.98 g/mol
LogP3.66
Rot. Bonds8

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride (PubChem CID 119664095) has the molecular formula C21H35ClN2O3 and a molecular weight of 398.98 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride
PubChem CID119664095
Molecular FormulaC21H35ClN2O3
Molecular Weight398.98 g/mol
Exact Mass398.23
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)N2CCC(OCCCN)CC2)c1.Cl
InChIInChI=1S/C21H34N2O3.ClH/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;1H
InChIKeySSABSZJLIFPXNH-UHFFFAOYSA-N
XLogP3.66
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.98
LogP ≤ 53.66
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]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 119664096
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-(3-acetylphenoxy)-1-[4-(3-aminopropoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 119661893
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
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
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

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;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride (CID 119664095) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride is Cc1ccc(C(C)C)c(OC(C)C(=O)N2CCC(OCCCN)CC2)c1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride?
The InChIKey is SSABSZJLIFPXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3.ClH/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;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride has a molecular weight of 398.98 g/mol, XLogP of 3.66, 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;hydrochloride is sourced from PubChem (CID 119664095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).