About (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine
(E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine (PubChem CID 144905969) has the molecular formula C31H47ClN6O4
and a molecular weight of 603.21 g/mol. Its IUPAC name is (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine.
Molecular Properties
| Compound Name | (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine |
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| PubChem CID | 144905969 |
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| Molecular Formula | C31H47ClN6O4 |
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| Molecular Weight | 603.21 g/mol |
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| Exact Mass | 602.33 |
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| IUPAC Name | (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine |
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| SMILES | C=NN=C.C=O.CCOc1ccc(Cl)cc1COCC1CCCC(CN/C(C=O)=C(\C)NC)C1.CNc1ccccn1 |
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| InChI | InChI=1S/C22H33ClN2O3.C6H8N2.C2H4N2.CH2O/c1-4-28-22-9-8-20(23)11-19(22)15-27-14-18-7-5-6-17(10-18)12-25-21(13-26)16(2)24-3;1-7-6-4-2-3-5-8-6;1-3-4-2;1-2/h8-9,11,13,17-18,24-25H,4-7,10,12,14-15H2,1-3H3;2-5H,1H3,(H,7,8);1-2H2;1H2/b21-16+;;; |
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| InChIKey | XMIZFUSMBWXQKH-SPLZJOKXSA-N |
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| XLogP | 5.54 |
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| TPSA | 126.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.21 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine?
The IUPAC name of (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine (CID 144905969) is (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine.
What is the SMILES notation for (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine?
The canonical SMILES for (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine is C=NN=C.C=O.CCOc1ccc(Cl)cc1COCC1CCCC(CN/C(C=O)=C(\C)NC)C1.CNc1ccccn1.
What is the InChIKey of (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine?
The InChIKey is XMIZFUSMBWXQKH-SPLZJOKXSA-N. The full InChI is InChI=1S/C22H33ClN2O3.C6H8N2.C2H4N2.CH2O/c1-4-28-22-9-8-20(23)11-19(22)15-27-14-18-7-5-6-17(10-18)12-25-21(13-26)16(2)24-3;1-7-6-4-2-3-5-8-6;1-3-4-2;1-2/h8-9,11,13,17-18,24-25H,4-7,10,12,14-15H2,1-3H3;2-5H,1H3,(H,7,8);1-2H2;1H2/b21-16+;;;.
What are the key properties of (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine?
(E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine has a molecular weight of 603.21 g/mol, XLogP of 5.54, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[3-[(5-chloro-2-ethoxyphenyl)methoxymethyl]cyclohexyl]methylamino]-3-(methylamino)but-2-enal;formaldehyde;N-(methylideneamino)methanimine;N-methylpyridin-2-amine is sourced from PubChem (CID 144905969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).