2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C23H29FN2O3 — CID 77246124

IUPAC2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCCCCOC1(c2ccccc2F)CN(C(=O)C(N)Cc2ccc(OC)cc2)C1
InChIInChI=1S/C23H29FN2O3/c1-3-4-13-29-23(19-7-5-6-8-20(19)24)15-26(16-23)22(27)21(25)14-17-9-11-18(28-2)12-10-17/h5-12,21H,3-4,13-16,25H2,1-2H3
InChIKeyRDAHGYUJZMLWMY-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.26
Rot. Bonds9

About 2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 77246124) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID77246124
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCCCCOC1(c2ccccc2F)CN(C(=O)C(N)Cc2ccc(OC)cc2)C1
InChIInChI=1S/C23H29FN2O3/c1-3-4-13-29-23(19-7-5-6-8-20(19)24)15-26(16-23)22(27)21(25)14-17-9-11-18(28-2)12-10-17/h5-12,21H,3-4,13-16,25H2,1-2H3
InChIKeyRDAHGYUJZMLWMY-UHFFFAOYSA-N
XLogP3.26
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.26
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

2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 66988196
2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid
CID 66988570
[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 90838783
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 90729491
N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide
CID 75169622
N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide
CID 138403861
(2S)-2-amino-3-(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 54322087
(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22689945
butyl 2-amino-3-(4-fluorophenyl)propanoate
CID 20837625
ethyl 2-amino-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoate
CID 170885350
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 77246124) is 2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is CCCCOC1(c2ccccc2F)CN(C(=O)C(N)Cc2ccc(OC)cc2)C1.
What is the InChIKey of 2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is RDAHGYUJZMLWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-3-4-13-29-23(19-7-5-6-8-20(19)24)15-26(16-23)22(27)21(25)14-17-9-11-18(28-2)12-10-17/h5-12,21H,3-4,13-16,25H2,1-2H3.
What are the key properties of 2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 400.49 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 77246124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).