1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one

C18H29NO4 — CID 126671533

IUPAC1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one
SMILESCN[C@H](C)c1ccc(OCCCOCCCOCC(C)=O)cc1
InChIInChI=1S/C18H29NO4/c1-15(20)14-22-12-4-10-21-11-5-13-23-18-8-6-17(7-9-18)16(2)19-3/h6-9,16,19H,4-5,10-14H2,1-3H3/t16-/m1/s1
InChIKeyLFHSWMDRLUGOAM-MRXNPFEDSA-N
MW323.43 g/mol
LogP2.75
Rot. Bonds13

About 1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one

1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one (PubChem CID 126671533) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one.

Molecular Properties

Compound Name1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one
PubChem CID126671533
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one
SMILESCN[C@H](C)c1ccc(OCCCOCCCOCC(C)=O)cc1
InChIInChI=1S/C18H29NO4/c1-15(20)14-22-12-4-10-21-11-5-13-23-18-8-6-17(7-9-18)16(2)19-3/h6-9,16,19H,4-5,10-14H2,1-3H3/t16-/m1/s1
InChIKeyLFHSWMDRLUGOAM-MRXNPFEDSA-N
XLogP2.75
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
CID 134581931
3-[4-[1-(methylamino)ethyl]phenoxy]propan-1-ol
CID 43285961
N,N-dimethyl-3-[4-[1-(methylamino)ethyl]phenoxy]propanamide
CID 54879263
N-methyl-1-[4-(2-phenoxyethoxy)phenyl]ethanamine
CID 43285217
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
CID 164592816
tert-butyl 2-[3-[5-[4-[(1S)-1-hydrazinylethyl]phenoxy]pentoxy]propoxy]acetate
CID 170003687
4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile
CID 60880983
ethane;1-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]propan-2-one;molecular hydrogen
CID 142365442
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride
CID 164592815
3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
CID 135216960
1-[3-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylethanamine
CID 103402998
N-methyl-1-[4-(2-methylidenebutoxy)phenyl]ethanamine
CID 66043980

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one?
The IUPAC name of 1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one (CID 126671533) is 1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one.
What is the SMILES notation for 1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one?
The canonical SMILES for 1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one is CN[C@H](C)c1ccc(OCCCOCCCOCC(C)=O)cc1.
What is the InChIKey of 1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one?
The InChIKey is LFHSWMDRLUGOAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29NO4/c1-15(20)14-22-12-4-10-21-11-5-13-23-18-8-6-17(7-9-18)16(2)19-3/h6-9,16,19H,4-5,10-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one?
1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one has a molecular weight of 323.43 g/mol, XLogP of 2.75, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one is sourced from PubChem (CID 126671533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).