About N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (PubChem CID 138403846) has the molecular formula C30H42N4O4
and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.
Molecular Properties
| Compound Name | N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide |
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| PubChem CID | 138403846 |
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| Molecular Formula | C30H42N4O4 |
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| Molecular Weight | 522.69 g/mol |
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| Exact Mass | 522.32 |
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| IUPAC Name | N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide |
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| SMILES | CCCCOC1(c2ccccc2C)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCC2CNCN2)C1 |
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| InChI | InChI=1S/C30H42N4O4/c1-4-5-16-38-30(26-9-7-6-8-22(26)2)19-34(20-30)29(36)27(17-23-10-13-25(37-3)14-11-23)33-28(35)15-12-24-18-31-21-32-24/h6-11,13-14,24,27,31-32H,4-5,12,15-21H2,1-3H3,(H,33,35)/t24?,27-/m1/s1 |
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| InChIKey | QMXUPJZSYBWLQS-LFHRXCRSSA-N |
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| XLogP | 2.88 |
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| TPSA | 91.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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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 | 2.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The IUPAC name of N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (CID 138403846) is N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.
What is the SMILES notation for N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The canonical SMILES for N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is CCCCOC1(c2ccccc2C)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCC2CNCN2)C1.
What is the InChIKey of N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The InChIKey is QMXUPJZSYBWLQS-LFHRXCRSSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-4-5-16-38-30(26-9-7-6-8-22(26)2)19-34(20-30)29(36)27(17-23-10-13-25(37-3)14-11-23)33-28(35)15-12-24-18-31-21-32-24/h6-11,13-14,24,27,31-32H,4-5,12,15-21H2,1-3H3,(H,33,35)/t24?,27-/m1/s1.
What are the key properties of N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide has a molecular weight of 522.69 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is sourced from PubChem (CID 138403846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).