About tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 58344545) has the molecular formula C19H28N4O4
and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate |
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| PubChem CID | 58344545 |
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| Molecular Formula | C19H28N4O4 |
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| Molecular Weight | 376.46 g/mol |
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| Exact Mass | 376.21 |
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| IUPAC Name | tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate |
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| SMILES | CN(C)C(=O)CN(C(=O)OC(C)(C)C)[C@H]1CCc2c(/C(N)=N/O)cccc21 |
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| InChI | InChI=1S/C19H28N4O4/c1-19(2,3)27-18(25)23(11-16(24)22(4)5)15-10-9-12-13(15)7-6-8-14(12)17(20)21-26/h6-8,15,26H,9-11H2,1-5H3,(H2,20,21)/t15-/m0/s1 |
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| InChIKey | PKCILVHQHXAQDA-HNNXBMFYSA-N |
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| XLogP | 2.09 |
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| TPSA | 108.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 376.46 |
| LogP ≤ 5 | 2.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 58344545) is tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CN(C)C(=O)CN(C(=O)OC(C)(C)C)[C@H]1CCc2c(/C(N)=N/O)cccc21.
What is the InChIKey of tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is PKCILVHQHXAQDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-19(2,3)27-18(25)23(11-16(24)22(4)5)15-10-9-12-13(15)7-6-8-14(12)17(20)21-26/h6-8,15,26H,9-11H2,1-5H3,(H2,20,21)/t15-/m0/s1.
What are the key properties of tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 376.46 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-4-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 58344545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).