1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone

C26H31NO — CID 70827459

About 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone

1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone (PubChem CID 70827459) has the molecular formula C26H31NO and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone
• PubChem CID: 70827459
• Molecular Formula: C26H31NO
• Molecular Weight: 373.54 g/mol
• Exact Mass: 373.24
• IUPAC Name: 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone
• SMILES: CC(=O)C1=CCC([C@H]2CCC[C@H](N[C@H](C)c3cccc4ccccc34)C2)C=C1
• InChI: InChI=1S/C26H31NO/c1-18(25-12-6-8-22-7-3-4-11-26(22)25)27-24-10-5-9-23(17-24)21-15-13-20(14-16-21)19(2)28/h3-4,6-8,11-15,18,21,23-24,27H,5,9-10,16-17H2,1-2H3/t18-,21?,23+,24+/m1/s1
• InChIKey: LYWFREWYNHMGIO-OJCKQPFHSA-N
• XLogP: 6.14
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.54
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone?

The IUPAC name of 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone (CID 70827459) is 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone?

The canonical SMILES for 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone is CC(=O)C1=CCC([C@H]2CCC[C@H](N[C@H](C)c3cccc4ccccc34)C2)C=C1.

What is the InChIKey of 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone?

The InChIKey is LYWFREWYNHMGIO-OJCKQPFHSA-N. The full InChI is InChI=1S/C26H31NO/c1-18(25-12-6-8-22-7-3-4-11-26(22)25)27-24-10-5-9-23(17-24)21-15-13-20(14-16-21)19(2)28/h3-4,6-8,11-15,18,21,23-24,27H,5,9-10,16-17H2,1-2H3/t18-,21?,23+,24+/m1/s1.

What are the key properties of 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone?

1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone has a molecular weight of 373.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-dien-1-yl]ethanone is sourced from PubChem (CID 70827459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).