About 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile
3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile (PubChem CID 59834762) has the molecular formula C28H30Cl2N4O
and a molecular weight of 509.48 g/mol. Its IUPAC name is 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile |
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| PubChem CID | 59834762 |
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| Molecular Formula | C28H30Cl2N4O |
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| Molecular Weight | 509.48 g/mol |
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| Exact Mass | 508.18 |
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| IUPAC Name | 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile |
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| SMILES | CN1CCC(C(CN[C@@H](O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1 |
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| InChI | InChI=1S/C28H30Cl2N4O/c1-34-11-9-22(10-12-34)27(18-32-28(35)33-26-15-24(29)14-25(30)16-26)21-7-5-20(6-8-21)23-4-2-3-19(13-23)17-31/h2-8,13-16,22,27-28,32-33,35H,9-12,18H2,1H3/t27?,28-/m1/s1 |
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| InChIKey | RBUMLJVMKMTJSD-PLYLYKGUSA-N |
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| XLogP | 5.94 |
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| TPSA | 71.32 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.48 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile (CID 59834762) is 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile is CN1CCC(C(CN[C@@H](O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile?
The InChIKey is RBUMLJVMKMTJSD-PLYLYKGUSA-N. The full InChI is InChI=1S/C28H30Cl2N4O/c1-34-11-9-22(10-12-34)27(18-32-28(35)33-26-15-24(29)14-25(30)16-26)21-7-5-20(6-8-21)23-4-2-3-19(13-23)17-31/h2-8,13-16,22,27-28,32-33,35H,9-12,18H2,1H3/t27?,28-/m1/s1.
What are the key properties of 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile?
3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile has a molecular weight of 509.48 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile is sourced from PubChem (CID 59834762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).