[6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate

C25H35NO2 — CID 146390034

About [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate

[6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate (PubChem CID 146390034) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate.

Molecular Properties

• Compound Name: [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate
• PubChem CID: 146390034
• Molecular Formula: C25H35NO2
• Molecular Weight: 381.56 g/mol
• Exact Mass: 381.27
• IUPAC Name: [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate
• SMILES: CCC1(C)c2cc(OC(=O)/C=C/C=C(C)C)ccc2CC(NCC2CC2)C1C
• InChI: InChI=1S/C25H35NO2/c1-6-25(5)18(4)23(26-16-19-10-11-19)14-20-12-13-21(15-22(20)25)28-24(27)9-7-8-17(2)3/h7-9,12-13,15,18-19,23,26H,6,10-11,14,16H2,1-5H3/b9-7+
• InChIKey: UCMJOLCNYRVGST-VQHVLOKHSA-N
• XLogP: 5.34
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate?

The IUPAC name of [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate (CID 146390034) is [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate.

What is the SMILES notation for [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate?

The canonical SMILES for [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate is CCC1(C)c2cc(OC(=O)/C=C/C=C(C)C)ccc2CC(NCC2CC2)C1C.

What is the InChIKey of [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate?

The InChIKey is UCMJOLCNYRVGST-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H35NO2/c1-6-25(5)18(4)23(26-16-19-10-11-19)14-20-12-13-21(15-22(20)25)28-24(27)9-7-8-17(2)3/h7-9,12-13,15,18-19,23,26H,6,10-11,14,16H2,1-5H3/b9-7+.

What are the key properties of [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate?

[6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate has a molecular weight of 381.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(cyclopropylmethylamino)-8-ethyl-7,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl] (2E)-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 146390034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).