1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide

C29H33ClFN3O3 — CID 144811493

IUPAC1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide
SMILESClc1cc(CCCN2CCC2)ccc1OC1CC1.NC(=O)/C(CCc1ccc2cc(F)ccc2c1)=N/O
InChIInChI=1S/C15H20ClNO.C14H13FN2O2/c16-14-11-12(3-1-8-17-9-2-10-17)4-7-15(14)18-13-5-6-13;15-12-5-4-10-7-9(1-3-11(10)8-12)2-6-13(17-19)14(16)18/h4,7,11,13H,1-3,5-6,8-10H2;1,3-5,7-8,19H,2,6H2,(H2,16,18)/b;17-13+
InChIKeySBNKDJCIGBPSIN-ZIIHNHCHSA-N
MW526.05 g/mol
LogP5.75
Rot. Bonds10

About 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide

1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide (PubChem CID 144811493) has the molecular formula C29H33ClFN3O3 and a molecular weight of 526.05 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide.

Molecular Properties

Compound Name1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide
PubChem CID144811493
Molecular FormulaC29H33ClFN3O3
Molecular Weight526.05 g/mol
Exact Mass525.22
IUPAC Name1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide
SMILESClc1cc(CCCN2CCC2)ccc1OC1CC1.NC(=O)/C(CCc1ccc2cc(F)ccc2c1)=N/O
InChIInChI=1S/C15H20ClNO.C14H13FN2O2/c16-14-11-12(3-1-8-17-9-2-10-17)4-7-15(14)18-13-5-6-13;15-12-5-4-10-7-9(1-3-11(10)8-12)2-6-13(17-19)14(16)18/h4,7,11,13H,1-3,5-6,8-10H2;1,3-5,7-8,19H,2,6H2,(H2,16,18)/b;17-13+
InChIKeySBNKDJCIGBPSIN-ZIIHNHCHSA-N
XLogP5.75
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.05
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide
CID 172916947
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide
CID 144811733
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide
CID 144811839
1-[3-[3-chloro-4-(oxan-4-yloxy)phenyl]propyl]pyrrolidine
CID 118058024
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide
CID 144811873
2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine
CID 144811842
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(1-propan-2-ylindazol-6-yl)phenyl]acetamide
CID 144811505
(2E)-4-(6-fluoronaphthalen-2-yl)-2-methoxyiminobutanamide
CID 144811700
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide
CID 144811407
1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide
CID 145153997
1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide
CID 144811507
(1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide
CID 157435446

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide?
The IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide (CID 144811493) is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide.
What is the SMILES notation for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide?
The canonical SMILES for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide is Clc1cc(CCCN2CCC2)ccc1OC1CC1.NC(=O)/C(CCc1ccc2cc(F)ccc2c1)=N/O.
What is the InChIKey of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide?
The InChIKey is SBNKDJCIGBPSIN-ZIIHNHCHSA-N. The full InChI is InChI=1S/C15H20ClNO.C14H13FN2O2/c16-14-11-12(3-1-8-17-9-2-10-17)4-7-15(14)18-13-5-6-13;15-12-5-4-10-7-9(1-3-11(10)8-12)2-6-13(17-19)14(16)18/h4,7,11,13H,1-3,5-6,8-10H2;1,3-5,7-8,19H,2,6H2,(H2,16,18)/b;17-13+.
What are the key properties of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide?
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide has a molecular weight of 526.05 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide is sourced from PubChem (CID 144811493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).