[2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate

C20H27NO6 — CID 54327617

IUPAC[2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate
SMILESCOC1=NC(CC(COc2ccccc2OC(C)=O)OC(C)=O)CCCC1
InChIInChI=1S/C20H27NO6/c1-14(22)26-17(12-16-8-4-7-11-20(21-16)24-3)13-25-18-9-5-6-10-19(18)27-15(2)23/h5-6,9-10,16-17H,4,7-8,11-13H2,1-3H3
InChIKeySWBPZWMZQLQROL-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.30
Rot. Bonds7

About [2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate

[2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate (PubChem CID 54327617) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate
PubChem CID54327617
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name[2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate
SMILESCOC1=NC(CC(COc2ccccc2OC(C)=O)OC(C)=O)CCCC1
InChIInChI=1S/C20H27NO6/c1-14(22)26-17(12-16-8-4-7-11-20(21-16)24-3)13-25-18-9-5-6-10-19(18)27-15(2)23/h5-6,9-10,16-17H,4,7-8,11-13H2,1-3H3
InChIKeySWBPZWMZQLQROL-UHFFFAOYSA-N
XLogP3.30
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate
CID 67572380
[2-[[2-(1-acetyloxyethyl)-7-iminoazepan-1-yl]methoxy]phenyl] acetate
CID 70295240
5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid
CID 70287386
1-cyclopentyl-3-(2-methoxyphenoxy)propan-2-ol
CID 103160603
[1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate
CID 5124164
1-cyclopentyl-2-(2-methoxyphenoxy)ethanol
CID 113449278
(2-cyclohexylsulfanylphenyl) acetate
CID 10514848
N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]cyclopentanecarboxamide
CID 95706429
[(2R)-1-amino-3-naphthalen-1-yloxypropan-2-yl] acetate
CID 102063111
[2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate
CID 77468326
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 11077480
1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 73011662

Frequently Asked Questions

What is the IUPAC name of [2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate?
The IUPAC name of [2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate (CID 54327617) is [2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate.
What is the SMILES notation for [2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate?
The canonical SMILES for [2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate is COC1=NC(CC(COc2ccccc2OC(C)=O)OC(C)=O)CCCC1.
What is the InChIKey of [2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate?
The InChIKey is SWBPZWMZQLQROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-14(22)26-17(12-16-8-4-7-11-20(21-16)24-3)13-25-18-9-5-6-10-19(18)27-15(2)23/h5-6,9-10,16-17H,4,7-8,11-13H2,1-3H3.
What are the key properties of [2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate?
[2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate has a molecular weight of 377.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate is sourced from PubChem (CID 54327617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).