1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone

C18H30N2O3 — CID 31263188

IUPAC1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone
SMILESCCN(CC)CCCNC[C@@H](O)COc1ccc(C(C)=O)cc1
InChIInChI=1S/C18H30N2O3/c1-4-20(5-2)12-6-11-19-13-17(22)14-23-18-9-7-16(8-10-18)15(3)21/h7-10,17,19,22H,4-6,11-14H2,1-3H3/t17-/m1/s1
InChIKeyCIVWISVCYCIWMI-QGZVFWFLSA-N
MW322.45 g/mol
LogP1.95
Rot. Bonds12

About 1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone

1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 31263188) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID31263188
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone
SMILESCCN(CC)CCCNC[C@@H](O)COc1ccc(C(C)=O)cc1
InChIInChI=1S/C18H30N2O3/c1-4-20(5-2)12-6-11-19-13-17(22)14-23-18-9-7-16(8-10-18)15(3)21/h7-10,17,19,22H,4-6,11-14H2,1-3H3/t17-/m1/s1
InChIKeyCIVWISVCYCIWMI-QGZVFWFLSA-N
XLogP1.95
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
1-[3-(dimethylamino)propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60635246
1-(4-methylphenoxy)-3-[3-[methyl(propan-2-yl)amino]propylamino]propan-2-ol
CID 106045815
1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 3417444
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544
4-[2-hydroxy-3-(2-methoxyethylamino)propoxy]benzamide
CID 115475945
1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one
CID 51566532
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
1-(4-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745292
5-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]pentan-2-ol
CID 106131486

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone (CID 31263188) is 1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone is CCN(CC)CCCNC[C@@H](O)COc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is CIVWISVCYCIWMI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-4-20(5-2)12-6-11-19-13-17(22)14-23-18-9-7-16(8-10-18)15(3)21/h7-10,17,19,22H,4-6,11-14H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 322.45 g/mol, XLogP of 1.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 31263188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).