About 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide (PubChem CID 56666701) has the molecular formula C28H36ClN3O3
and a molecular weight of 498.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide |
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| PubChem CID | 56666701 |
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| Molecular Formula | C28H36ClN3O3 |
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| Molecular Weight | 498.07 g/mol |
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| Exact Mass | 497.24 |
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| IUPAC Name | 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide |
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| SMILES | COc1ccc(C[C@@H](NC(=O)C2(c3ccc(Cl)cc3)CC2)C(=O)NC2CCC(N(C)C)CC2)cc1 |
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| InChI | InChI=1S/C28H36ClN3O3/c1-32(2)23-12-10-22(11-13-23)30-26(33)25(18-19-4-14-24(35-3)15-5-19)31-27(34)28(16-17-28)20-6-8-21(29)9-7-20/h4-9,14-15,22-23,25H,10-13,16-18H2,1-3H3,(H,30,33)(H,31,34)/t22?,23?,25-/m1/s1 |
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| InChIKey | VTPSMJSGADIFSS-OOEPIQFGSA-N |
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| XLogP | 4.10 |
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| TPSA | 70.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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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 | 498.07 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide (CID 56666701) is 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide is COc1ccc(C[C@@H](NC(=O)C2(c3ccc(Cl)cc3)CC2)C(=O)NC2CCC(N(C)C)CC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is VTPSMJSGADIFSS-OOEPIQFGSA-N. The full InChI is InChI=1S/C28H36ClN3O3/c1-32(2)23-12-10-22(11-13-23)30-26(33)25(18-19-4-14-24(35-3)15-5-19)31-27(34)28(16-17-28)20-6-8-21(29)9-7-20/h4-9,14-15,22-23,25H,10-13,16-18H2,1-3H3,(H,30,33)(H,31,34)/t22?,23?,25-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 498.07 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2R)-1-[[4-(dimethylamino)cyclohexyl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 56666701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).