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 Name | 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide |
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| PubChem CID | 144811493 |
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| Molecular Formula | C29H33ClFN3O3 |
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| Molecular Weight | 526.05 g/mol |
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| Exact Mass | 525.22 |
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| IUPAC Name | 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide |
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| SMILES | Clc1cc(CCCN2CCC2)ccc1OC1CC1.NC(=O)/C(CCc1ccc2cc(F)ccc2c1)=N/O |
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| InChI | 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+ |
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| InChIKey | SBNKDJCIGBPSIN-ZIIHNHCHSA-N |
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| XLogP | 5.75 |
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| TPSA | 88.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.05 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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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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).