3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide

C22H26ClNO4 — CID 76685123

IUPAC3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO4/c1-27-12-13-28-21-11-8-16(14-18(21)15-6-9-17(23)10-7-15)22(26)24-19-4-2-3-5-20(19)25/h6-11,14,19-20,25H,2-5,12-13H2,1H3,(H,24,26)/t19-,20-/m1/s1
InChIKeyYTGMQCRKGXDHEO-WOJBJXKFSA-N
MW403.91 g/mol
LogP4.07
Rot. Bonds7

About 3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide

3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 76685123) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide
PubChem CID76685123
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO4/c1-27-12-13-28-21-11-8-16(14-18(21)15-6-9-17(23)10-7-15)22(26)24-19-4-2-3-5-20(19)25/h6-11,14,19-20,25H,2-5,12-13H2,1H3,(H,24,26)/t19-,20-/m1/s1
InChIKeyYTGMQCRKGXDHEO-WOJBJXKFSA-N
XLogP4.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide (CID 76685123) is 3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is YTGMQCRKGXDHEO-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-27-12-13-28-21-11-8-16(14-18(21)15-6-9-17(23)10-7-15)22(26)24-19-4-2-3-5-20(19)25/h6-11,14,19-20,25H,2-5,12-13H2,1H3,(H,24,26)/t19-,20-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide?
3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 403.91 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 76685123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).