N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide

C25H40N2O2 — CID 24876102

IUPACN-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide
SMILESCCOCCC(=O)N[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C25H40N2O2/c1-5-29-19-11-23(28)26-22-10-12-25(21-9-7-6-8-20(21)22)14-17-27(18-15-25)16-13-24(2,3)4/h6-9,22H,5,10-19H2,1-4H3,(H,26,28)/t22-/m0/s1
InChIKeyGEUXFJZANAPZRD-QFIPXVFZSA-N
MW400.61 g/mol
LogP4.83
Rot. Bonds7

About N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide

N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide (PubChem CID 24876102) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide.

Molecular Properties

Compound NameN-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide
PubChem CID24876102
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC NameN-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide
SMILESCCOCCC(=O)N[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C25H40N2O2/c1-5-29-19-11-23(28)26-22-10-12-25(21-9-7-6-8-20(21)22)14-17-27(18-15-25)16-13-24(2,3)4/h6-9,22H,5,10-19H2,1-4H3,(H,26,28)/t22-/m0/s1
InChIKeyGEUXFJZANAPZRD-QFIPXVFZSA-N
XLogP4.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide?
The IUPAC name of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide (CID 24876102) is N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide.
What is the SMILES notation for N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide?
The canonical SMILES for N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide is CCOCCC(=O)N[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2ccccc21.
What is the InChIKey of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide?
The InChIKey is GEUXFJZANAPZRD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-5-29-19-11-23(28)26-22-10-12-25(21-9-7-6-8-20(21)22)14-17-27(18-15-25)16-13-24(2,3)4/h6-9,22H,5,10-19H2,1-4H3,(H,26,28)/t22-/m0/s1.
What are the key properties of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide?
N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide has a molecular weight of 400.61 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-3-ethoxypropanamide is sourced from PubChem (CID 24876102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).