methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate

C17H24N2O4 — CID 60522624

IUPACmethyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate
SMILESCOC(=O)Nc1ccc(OC(C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O4/c1-13(16(20)19-11-5-3-4-6-12-19)23-15-9-7-14(8-10-15)18-17(21)22-2/h7-10,13H,3-6,11-12H2,1-2H3,(H,18,21)
InChIKeyAVKJACYHJGHWDJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.03
Rot. Bonds4

About methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate

methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate (PubChem CID 60522624) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate
PubChem CID60522624
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate
SMILESCOC(=O)Nc1ccc(OC(C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O4/c1-13(16(20)19-11-5-3-4-6-12-19)23-15-9-7-14(8-10-15)18-17(21)22-2/h7-10,13H,3-6,11-12H2,1-2H3,(H,18,21)
InChIKeyAVKJACYHJGHWDJ-UHFFFAOYSA-N
XLogP3.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoate
CID 60627945
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 86909547
2-(3-amino-4-methoxyphenoxy)-1-piperidin-1-ylpropan-1-one
CID 103201252
2-[4-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43276881
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
2-[4-(2-aminopropyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 60906848

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate?
The IUPAC name of methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate (CID 60522624) is methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate?
The canonical SMILES for methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate is COC(=O)Nc1ccc(OC(C)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate?
The InChIKey is AVKJACYHJGHWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-13(16(20)19-11-5-3-4-6-12-19)23-15-9-7-14(8-10-15)18-17(21)22-2/h7-10,13H,3-6,11-12H2,1-2H3,(H,18,21).
What are the key properties of methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate?
methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]carbamate is sourced from PubChem (CID 60522624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).