About N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide
N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide (PubChem CID 10072299) has the molecular formula C24H29N7O2
and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide.
Molecular Properties
| Compound Name | N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide |
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| PubChem CID | 10072299 |
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| Molecular Formula | C24H29N7O2 |
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| Molecular Weight | 447.54 g/mol |
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| Exact Mass | 447.24 |
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| IUPAC Name | N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide |
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| SMILES | [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(N)c3)ccc(NC(C)C)c2=O)cc1 |
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| InChI | InChI=1S/C24H29N7O2/c1-14(2)30-20-7-8-21(17-9-18(25)11-19(26)10-17)31(24(20)33)13-22(32)29-12-15-3-5-16(6-4-15)23(27)28/h3-11,14,30H,12-13,25-26H2,1-2H3,(H3,27,28)(H,29,32) |
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| InChIKey | RSRFHMTXQRECCQ-UHFFFAOYSA-N |
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| XLogP | 2.10 |
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| TPSA | 165.04 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 447.54 |
| LogP ≤ 5 | 2.10 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide (CID 10072299) is N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(N)c3)ccc(NC(C)C)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide?
The InChIKey is RSRFHMTXQRECCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-14(2)30-20-7-8-21(17-9-18(25)11-19(26)10-17)31(24(20)33)13-22(32)29-12-15-3-5-16(6-4-15)23(27)28/h3-11,14,30H,12-13,25-26H2,1-2H3,(H3,27,28)(H,29,32).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide has a molecular weight of 447.54 g/mol, XLogP of 2.10, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)-1-pyridinyl]acetamide is sourced from PubChem (CID 10072299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).