(E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide

C20H29ClN2O2 — CID 139092279

IUPAC(E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide
SMILESCCC(=N\c1ccc(Cl)cc1)/C(C(=O)N(C(C)C)C(C)C)=C(\O)CC
InChIInChI=1S/C20H29ClN2O2/c1-7-17(22-16-11-9-15(21)10-12-16)19(18(24)8-2)20(25)23(13(3)4)14(5)6/h9-14,24H,7-8H2,1-6H3/b19-18+,22-17+
InChIKeyNYTLLJVEFOBARU-NXYLOELWSA-N
MW364.92 g/mol
LogP5.69
Rot. Bonds7

About (E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide

(E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide (PubChem CID 139092279) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is (E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide.

Molecular Properties

Compound Name(E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide
PubChem CID139092279
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Name(E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide
SMILESCCC(=N\c1ccc(Cl)cc1)/C(C(=O)N(C(C)C)C(C)C)=C(\O)CC
InChIInChI=1S/C20H29ClN2O2/c1-7-17(22-16-11-9-15(21)10-12-16)19(18(24)8-2)20(25)23(13(3)4)14(5)6/h9-14,24H,7-8H2,1-6H3/b19-18+,22-17+
InChIKeyNYTLLJVEFOBARU-NXYLOELWSA-N
XLogP5.69
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.92
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide?
The IUPAC name of (E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide (CID 139092279) is (E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide.
What is the SMILES notation for (E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide?
The canonical SMILES for (E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide is CCC(=N\c1ccc(Cl)cc1)/C(C(=O)N(C(C)C)C(C)C)=C(\O)CC.
What is the InChIKey of (E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide?
The InChIKey is NYTLLJVEFOBARU-NXYLOELWSA-N. The full InChI is InChI=1S/C20H29ClN2O2/c1-7-17(22-16-11-9-15(21)10-12-16)19(18(24)8-2)20(25)23(13(3)4)14(5)6/h9-14,24H,7-8H2,1-6H3/b19-18+,22-17+.
What are the key properties of (E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide?
(E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide has a molecular weight of 364.92 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-N,N-di(propan-2-yl)pent-2-enamide is sourced from PubChem (CID 139092279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).