About [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
[2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid (PubChem CID 175381748) has the molecular formula C35H43N5O4
and a molecular weight of 597.76 g/mol. Its IUPAC name is [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid.
Molecular Properties
| Compound Name | [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid |
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| PubChem CID | 175381748 |
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| Molecular Formula | C35H43N5O4 |
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| Molecular Weight | 597.76 g/mol |
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| Exact Mass | 597.33 |
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| IUPAC Name | [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid |
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| SMILES | CN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 |
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| InChI | InChI=1S/C35H43N5O4/c1-38(34(42)29-12-10-25(11-13-29)24-40-20-16-28(17-21-40)33(36)41)22-23-39-18-14-27(15-19-39)31-9-5-8-30(32(31)37-35(43)44)26-6-3-2-4-7-26/h2-13,27-28,37H,14-24H2,1H3,(H2,36,41)(H,43,44) |
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| InChIKey | XZCBVWTWLXJXCD-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 119.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.76 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The IUPAC name of [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid (CID 175381748) is [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid.
What is the SMILES notation for [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The canonical SMILES for [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid is CN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The InChIKey is XZCBVWTWLXJXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-38(34(42)29-12-10-25(11-13-29)24-40-20-16-28(17-21-40)33(36)41)22-23-39-18-14-27(15-19-39)31-9-5-8-30(32(31)37-35(43)44)26-6-3-2-4-7-26/h2-13,27-28,37H,14-24H2,1H3,(H2,36,41)(H,43,44).
What are the key properties of [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
[2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid has a molecular weight of 597.76 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid is sourced from PubChem (CID 175381748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).