About ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate
ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate (PubChem CID 10229880) has the molecular formula C26H46N6O5
and a molecular weight of 522.69 g/mol. Its IUPAC name is ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate.
Molecular Properties
| Compound Name | ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate |
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| PubChem CID | 10229880 |
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| Molecular Formula | C26H46N6O5 |
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| Molecular Weight | 522.69 g/mol |
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| Exact Mass | 522.35 |
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| IUPAC Name | ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate |
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| SMILES | CCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N(CCOC)CCOC |
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| InChI | InChI=1S/C26H46N6O5/c1-5-37-25(34)29-24(32(15-17-35-3)16-18-36-4)28-22(19-21-9-7-6-8-10-21)23(33)30-26(20-27)11-13-31(2)14-12-26/h21-22H,5-19H2,1-4H3,(H,30,33)(H,28,29,34)/t22-/m0/s1 |
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| InChIKey | CVIWPCFOUPXXAH-QFIPXVFZSA-N |
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| XLogP | 2.13 |
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| TPSA | 128.52 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.69 |
| LogP ≤ 5 | 2.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate?
The IUPAC name of ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate (CID 10229880) is ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate?
The canonical SMILES for ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate is CCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N(CCOC)CCOC.
What is the InChIKey of ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate?
The InChIKey is CVIWPCFOUPXXAH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H46N6O5/c1-5-37-25(34)29-24(32(15-17-35-3)16-18-36-4)28-22(19-21-9-7-6-8-10-21)23(33)30-26(20-27)11-13-31(2)14-12-26/h21-22H,5-19H2,1-4H3,(H,30,33)(H,28,29,34)/t22-/m0/s1.
What are the key properties of ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate?
ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate has a molecular weight of 522.69 g/mol, XLogP of 2.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N,N-bis(2-methoxyethyl)carbamimidoyl]carbamate is sourced from PubChem (CID 10229880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).