1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one

C19H30N2O2 — CID 119594107

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
SMILESCc1cccc(OCCCCC(=O)N2CCCC(C(C)N)C2)c1
InChIInChI=1S/C19H30N2O2/c1-15-7-5-9-18(13-15)23-12-4-3-10-19(22)21-11-6-8-17(14-21)16(2)20/h5,7,9,13,16-17H,3-4,6,8,10-12,14,20H2,1-2H3
InChIKeyNAECYQWXEAZTMV-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.13
Rot. Bonds7

About 1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one

1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one (PubChem CID 119594107) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
PubChem CID119594107
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
SMILESCc1cccc(OCCCCC(=O)N2CCCC(C(C)N)C2)c1
InChIInChI=1S/C19H30N2O2/c1-15-7-5-9-18(13-15)23-12-4-3-10-19(22)21-11-6-8-17(14-21)16(2)20/h5,7,9,13,16-17H,3-4,6,8,10-12,14,20H2,1-2H3
InChIKeyNAECYQWXEAZTMV-UHFFFAOYSA-N
XLogP3.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
CID 124576583
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119435582
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
1-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687485
1-[4-(methylamino)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119561175
1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
CID 119464975
1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80660691
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-(4-amino-3,3-dimethylpiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 120819975
2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178022

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one (CID 119594107) is 1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one is Cc1cccc(OCCCCC(=O)N2CCCC(C(C)N)C2)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
The InChIKey is NAECYQWXEAZTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-15-7-5-9-18(13-15)23-12-4-3-10-19(22)21-11-6-8-17(14-21)16(2)20/h5,7,9,13,16-17H,3-4,6,8,10-12,14,20H2,1-2H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one is sourced from PubChem (CID 119594107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).