1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane

C36H65NO3 — CID 70484915

IUPAC1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCN1CCCCCC1)OCc1ccccc1
InChIInChI=1S/C36H65NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-30-38-33-36(40-32-35-25-18-17-19-26-35)34-39-31-24-22-29-37-27-20-14-15-21-28-37/h17-19,25-26,36H,2-16,20-24,27-34H2,1H3
InChIKeyABQQDVNYOGGLEJ-UHFFFAOYSA-N
MW559.92 g/mol
LogP9.74
Rot. Bonds27

About 1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane

1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane (PubChem CID 70484915) has the molecular formula C36H65NO3 and a molecular weight of 559.92 g/mol. Its IUPAC name is 1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane.

Molecular Properties

Compound Name1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
PubChem CID70484915
Molecular FormulaC36H65NO3
Molecular Weight559.92 g/mol
Exact Mass559.50
IUPAC Name1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCN1CCCCCC1)OCc1ccccc1
InChIInChI=1S/C36H65NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-30-38-33-36(40-32-35-25-18-17-19-26-35)34-39-31-24-22-29-37-27-20-14-15-21-28-37/h17-19,25-26,36H,2-16,20-24,27-34H2,1H3
InChIKeyABQQDVNYOGGLEJ-UHFFFAOYSA-N
XLogP9.74
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.92
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
CID 18612293
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
1-[2-(2-decoxyethoxy)ethyl]piperidine
CID 175686195
(2R)-3-hexadecoxy-2-phenylmethoxypropanal
CID 71407988
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene
CID 126561997

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane?
The IUPAC name of 1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane (CID 70484915) is 1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane.
What is the SMILES notation for 1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane?
The canonical SMILES for 1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane is CCCCCCCCCCCCCCCCOCC(COCCCCN1CCCCCC1)OCc1ccccc1.
What is the InChIKey of 1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane?
The InChIKey is ABQQDVNYOGGLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-30-38-33-36(40-32-35-25-18-17-19-26-35)34-39-31-24-22-29-37-27-20-14-15-21-28-37/h17-19,25-26,36H,2-16,20-24,27-34H2,1H3.
What are the key properties of 1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane?
1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane has a molecular weight of 559.92 g/mol, XLogP of 9.74, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane is sourced from PubChem (CID 70484915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).