2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

C23H30N2O3 — CID 66988196

IUPAC2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESCCCCOC1(c2ccccc2C)CN(C(=O)C(N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C23H30N2O3/c1-3-4-13-28-23(20-8-6-5-7-17(20)2)15-25(16-23)22(27)21(24)14-18-9-11-19(26)12-10-18/h5-12,21,26H,3-4,13-16,24H2,1-2H3
InChIKeyLWDISLVFJYEWFP-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.12
Rot. Bonds8

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

2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 66988196) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID66988196
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESCCCCOC1(c2ccccc2C)CN(C(=O)C(N)Cc2ccc(O)cc2)C1
InChIInChI=1S/C23H30N2O3/c1-3-4-13-28-23(20-8-6-5-7-17(20)2)15-25(16-23)22(27)21(24)14-18-9-11-19(26)12-10-18/h5-12,21,26H,3-4,13-16,24H2,1-2H3
InChIKeyLWDISLVFJYEWFP-UHFFFAOYSA-N
XLogP3.12
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
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-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 77246124
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
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
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
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 62230153
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride
CID 154915897
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 104904641
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 107220612
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperidin-1-yl)propan-1-one
CID 76937313
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one (CID 66988196) is 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one is CCCCOC1(c2ccccc2C)CN(C(=O)C(N)Cc2ccc(O)cc2)C1.
What is the InChIKey of 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is LWDISLVFJYEWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-3-4-13-28-23(20-8-6-5-7-17(20)2)15-25(16-23)22(27)21(24)14-18-9-11-19(26)12-10-18/h5-12,21,26H,3-4,13-16,24H2,1-2H3.
What are the key properties of 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 382.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 66988196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).