About N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide
N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide (PubChem CID 123257731) has the molecular formula C23H28Cl2N6O3
and a molecular weight of 507.42 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide.
Molecular Properties
| Compound Name | N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide |
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| PubChem CID | 123257731 |
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| Molecular Formula | C23H28Cl2N6O3 |
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| Molecular Weight | 507.42 g/mol |
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| Exact Mass | 506.16 |
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| IUPAC Name | N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide |
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| SMILES | CCCN(CCNCc1cc(Cl)cnc1Oc1ccc2c(nnn2CC2CC2)c1Cl)C(=O)CO |
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| InChI | InChI=1S/C23H28Cl2N6O3/c1-2-8-30(20(33)14-32)9-7-26-11-16-10-17(24)12-27-23(16)34-19-6-5-18-22(21(19)25)28-29-31(18)13-15-3-4-15/h5-6,10,12,15,26,32H,2-4,7-9,11,13-14H2,1H3 |
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| InChIKey | SNEXAIHPMLZNEK-UHFFFAOYSA-N |
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| XLogP | 3.66 |
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| TPSA | 105.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.42 |
| LogP ≤ 5 | 3.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide?
The IUPAC name of N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide (CID 123257731) is N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide?
The canonical SMILES for N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide is CCCN(CCNCc1cc(Cl)cnc1Oc1ccc2c(nnn2CC2CC2)c1Cl)C(=O)CO.
What is the InChIKey of N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide?
The InChIKey is SNEXAIHPMLZNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N6O3/c1-2-8-30(20(33)14-32)9-7-26-11-16-10-17(24)12-27-23(16)34-19-6-5-18-22(21(19)25)28-29-31(18)13-15-3-4-15/h5-6,10,12,15,26,32H,2-4,7-9,11,13-14H2,1H3.
What are the key properties of N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide?
N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide has a molecular weight of 507.42 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methylamino]ethyl]-2-hydroxy-N-propylacetamide is sourced from PubChem (CID 123257731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).