4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine

C31H42N2O — CID 157164492

IUPAC4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine
SMILES[C-]#[N+]c1ccc(OCCCN2CCC(C3(CC(CC)CC)CCCc4ccccc43)CC2)cc1
InChIInChI=1S/C31H42N2O/c1-4-25(5-2)24-31(19-8-11-26-10-6-7-12-30(26)31)27-17-21-33(22-18-27)20-9-23-34-29-15-13-28(32-3)14-16-29/h6-7,10,12-16,25,27H,4-5,8-9,11,17-24H2,1-2H3
InChIKeyAMTFBICUIGPTQY-UHFFFAOYSA-N
MW458.69 g/mol
LogP7.82
Rot. Bonds10

About 4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine

4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine (PubChem CID 157164492) has the molecular formula C31H42N2O and a molecular weight of 458.69 g/mol. Its IUPAC name is 4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine.

Molecular Properties

Compound Name4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine
PubChem CID157164492
Molecular FormulaC31H42N2O
Molecular Weight458.69 g/mol
Exact Mass458.33
IUPAC Name4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine
SMILES[C-]#[N+]c1ccc(OCCCN2CCC(C3(CC(CC)CC)CCCc4ccccc43)CC2)cc1
InChIInChI=1S/C31H42N2O/c1-4-25(5-2)24-31(19-8-11-26-10-6-7-12-30(26)31)27-17-21-33(22-18-27)20-9-23-34-29-15-13-28(32-3)14-16-29/h6-7,10,12-16,25,27H,4-5,8-9,11,17-24H2,1-2H3
InChIKeyAMTFBICUIGPTQY-UHFFFAOYSA-N
XLogP7.82
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine with MolForge

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Related Compounds

3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine
CID 159929467
4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
CID 138618418
methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate
CID 145397279
(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methanamine
CID 82933231
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
CID 166724363
4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile
CID 166724079
cyclopentane;[1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-phenylmethanol
CID 144757762
1-(2-ethylbutyl)-2,3-dihydroinden-1-amine
CID 82919598
methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
CID 145397436
3,4-dihydro-2H-quinolin-1-yl-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10362298
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine?
The IUPAC name of 4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine (CID 157164492) is 4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine.
What is the SMILES notation for 4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine?
The canonical SMILES for 4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine is [C-]#[N+]c1ccc(OCCCN2CCC(C3(CC(CC)CC)CCCc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine?
The InChIKey is AMTFBICUIGPTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O/c1-4-25(5-2)24-31(19-8-11-26-10-6-7-12-30(26)31)27-17-21-33(22-18-27)20-9-23-34-29-15-13-28(32-3)14-16-29/h6-7,10,12-16,25,27H,4-5,8-9,11,17-24H2,1-2H3.
What are the key properties of 4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine?
4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine has a molecular weight of 458.69 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine is sourced from PubChem (CID 157164492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).