N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide

C29H36N2O2 — CID 59617218

About N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide

N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide (PubChem CID 59617218) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
• PubChem CID: 59617218
• Molecular Formula: C29H36N2O2
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.28
• IUPAC Name: N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
• SMILES: C[C@@H](N[C@H]1CCC[C@H](c2ccc(C(=O)NOC(C)(C)C)cc2)C1)c1cccc2ccccc12
• InChI: InChI=1S/C29H36N2O2/c1-20(26-14-8-10-22-9-5-6-13-27(22)26)30-25-12-7-11-24(19-25)21-15-17-23(18-16-21)28(32)31-33-29(2,3)4/h5-6,8-10,13-18,20,24-25,30H,7,11-12,19H2,1-4H3,(H,31,32)/t20-,24+,25+/m1/s1
• InChIKey: HDDGGVCTAJKBJJ-YNJKOYDBSA-N
• XLogP: 6.68
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide?

The IUPAC name of N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide (CID 59617218) is N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide.

What is the SMILES notation for N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide?

The canonical SMILES for N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide is C[C@@H](N[C@H]1CCC[C@H](c2ccc(C(=O)NOC(C)(C)C)cc2)C1)c1cccc2ccccc12.

What is the InChIKey of N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide?

The InChIKey is HDDGGVCTAJKBJJ-YNJKOYDBSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-20(26-14-8-10-22-9-5-6-13-27(22)26)30-25-12-7-11-24(19-25)21-15-17-23(18-16-21)28(32)31-33-29(2,3)4/h5-6,8-10,13-18,20,24-25,30H,7,11-12,19H2,1-4H3,(H,31,32)/t20-,24+,25+/m1/s1.

What are the key properties of N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide?

N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide has a molecular weight of 444.62 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 59617218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).