N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide

C23H29ClN2O2 — CID 118569493

IUPACN'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide
SMILESCC(C)(O)c1ccc(C2CCC(C/C(=N/c3cccc(Cl)c3)NO)CC2)cc1
InChIInChI=1S/C23H29ClN2O2/c1-23(2,27)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-22(26-28)25-21-5-3-4-20(24)15-21/h3-5,10-13,15-17,27-28H,6-9,14H2,1-2H3,(H,25,26)
InChIKeyRMELOIKOTFKRTL-UHFFFAOYSA-N
MW400.95 g/mol
LogP5.94
Rot. Bonds5

About N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide

N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide (PubChem CID 118569493) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide.

Molecular Properties

Compound NameN'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide
PubChem CID118569493
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC NameN'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide
SMILESCC(C)(O)c1ccc(C2CCC(C/C(=N/c3cccc(Cl)c3)NO)CC2)cc1
InChIInChI=1S/C23H29ClN2O2/c1-23(2,27)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-22(26-28)25-21-5-3-4-20(24)15-21/h3-5,10-13,15-17,27-28H,6-9,14H2,1-2H3,(H,25,26)
InChIKeyRMELOIKOTFKRTL-UHFFFAOYSA-N
XLogP5.94
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide?
The IUPAC name of N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide (CID 118569493) is N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide.
What is the SMILES notation for N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide?
The canonical SMILES for N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide is CC(C)(O)c1ccc(C2CCC(C/C(=N/c3cccc(Cl)c3)NO)CC2)cc1.
What is the InChIKey of N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide?
The InChIKey is RMELOIKOTFKRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-23(2,27)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-22(26-28)25-21-5-3-4-20(24)15-21/h3-5,10-13,15-17,27-28H,6-9,14H2,1-2H3,(H,25,26).
What are the key properties of N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide?
N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide has a molecular weight of 400.95 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorophenyl)-N-hydroxy-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]ethanimidamide is sourced from PubChem (CID 118569493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).