About N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide (PubChem CID 59701004) has the molecular formula C31H40BrFN4O2
and a molecular weight of 599.59 g/mol. Its IUPAC name is N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide.
Molecular Properties
| Compound Name | N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide |
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| PubChem CID | 59701004 |
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| Molecular Formula | C31H40BrFN4O2 |
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| Molecular Weight | 599.59 g/mol |
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| Exact Mass | 598.23 |
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| IUPAC Name | N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide |
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| SMILES | COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C1CCC(N(CC2CC2)CC2CC2)CC1 |
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| InChI | InChI=1S/C31H40BrFN4O2/c1-39-29-16-10-23(32)17-22(29)9-15-26-27(3-2-4-28(26)33)30(38)36-31(34)35-24-11-13-25(14-12-24)37(18-20-5-6-20)19-21-7-8-21/h2-4,10,16-17,20-21,24-25H,5-9,11-15,18-19H2,1H3,(H3,34,35,36,38) |
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| InChIKey | FAXILRIZQBNNRL-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 79.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.59 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The IUPAC name of N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide (CID 59701004) is N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide is COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C1CCC(N(CC2CC2)CC2CC2)CC1.
What is the InChIKey of N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The InChIKey is FAXILRIZQBNNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrFN4O2/c1-39-29-16-10-23(32)17-22(29)9-15-26-27(3-2-4-28(26)33)30(38)36-31(34)35-24-11-13-25(14-12-24)37(18-20-5-6-20)19-21-7-8-21/h2-4,10,16-17,20-21,24-25H,5-9,11-15,18-19H2,1H3,(H3,34,35,36,38).
What are the key properties of N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide has a molecular weight of 599.59 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide is sourced from PubChem (CID 59701004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).