4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide

C30H36N2O3 — CID 74823297

IUPAC4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide
SMILESCC(NC1CCCC(c2ccc(C(=O)NOCC3CCOC3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C30H36N2O3/c1-21(28-11-5-7-24-6-2-3-10-29(24)28)31-27-9-4-8-26(18-27)23-12-14-25(15-13-23)30(33)32-35-20-22-16-17-34-19-22/h2-3,5-7,10-15,21-22,26-27,31H,4,8-9,16-20H2,1H3,(H,32,33)
InChIKeyMFWRLLHRPRXGGL-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.91
Rot. Bonds8

About 4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide

4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide (PubChem CID 74823297) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide.

Molecular Properties

Compound Name4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide
PubChem CID74823297
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide
SMILESCC(NC1CCCC(c2ccc(C(=O)NOCC3CCOC3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C30H36N2O3/c1-21(28-11-5-7-24-6-2-3-10-29(24)28)31-27-9-4-8-26(18-27)23-12-14-25(15-13-23)30(33)32-35-20-22-16-17-34-19-22/h2-3,5-7,10-15,21-22,26-27,31H,4,8-9,16-20H2,1H3,(H,32,33)
InChIKeyMFWRLLHRPRXGGL-UHFFFAOYSA-N
XLogP5.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide?
The IUPAC name of 4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide (CID 74823297) is 4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide.
What is the SMILES notation for 4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide?
The canonical SMILES for 4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide is CC(NC1CCCC(c2ccc(C(=O)NOCC3CCOC3)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide?
The InChIKey is MFWRLLHRPRXGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-21(28-11-5-7-24-6-2-3-10-29(24)28)31-27-9-4-8-26(18-27)23-12-14-25(15-13-23)30(33)32-35-20-22-16-17-34-19-22/h2-3,5-7,10-15,21-22,26-27,31H,4,8-9,16-20H2,1H3,(H,32,33).
What are the key properties of 4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide?
4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide has a molecular weight of 472.63 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide is sourced from PubChem (CID 74823297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).