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

C19H31ClN2O3 — CID 119662802

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(C)c(OCCC(=O)N2CCC(OCCCN)CC2)c1.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-15-4-5-16(2)18(14-15)24-13-8-19(22)21-10-6-17(7-11-21)23-12-3-9-20;/h4-5,14,17H,3,6-13,20H2,1-2H3;1H
InChIKeyXZMSEUCPTDSUIU-UHFFFAOYSA-N
MW370.92 g/mol
LogP2.85
Rot. Bonds8

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride (PubChem CID 119662802) has the molecular formula C19H31ClN2O3 and a molecular weight of 370.92 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
PubChem CID119662802
Molecular FormulaC19H31ClN2O3
Molecular Weight370.92 g/mol
Exact Mass370.20
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(C)c(OCCC(=O)N2CCC(OCCCN)CC2)c1.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-15-4-5-16(2)18(14-15)24-13-8-19(22)21-10-6-17(7-11-21)23-12-3-9-20;/h4-5,14,17H,3,6-13,20H2,1-2H3;1H
InChIKeyXZMSEUCPTDSUIU-UHFFFAOYSA-N
XLogP2.85
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 52.85
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-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119664231
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one
CID 119662243
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 119664515
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370
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
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119663099
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 124593638
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79737478

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride (CID 119662802) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride is Cc1ccc(C)c(OCCC(=O)N2CCC(OCCCN)CC2)c1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride?
The InChIKey is XZMSEUCPTDSUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3.ClH/c1-15-4-5-16(2)18(14-15)24-13-8-19(22)21-10-6-17(7-11-21)23-12-3-9-20;/h4-5,14,17H,3,6-13,20H2,1-2H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 2.85, 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-(2,5-dimethylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119662802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).