tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

C21H31N3O5 — CID 108543163

IUPACtert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O5/c1-16-6-8-17(9-7-16)28-15-19(26)24-11-5-10-23(12-13-24)18(25)14-22-20(27)29-21(2,3)4/h6-9H,5,10-15H2,1-4H3,(H,22,27)
InChIKeyCKUYAOGHIUJWKO-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.96
Rot. Bonds5

About tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (PubChem CID 108543163) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
PubChem CID108543163
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O5/c1-16-6-8-17(9-7-16)28-15-19(26)24-11-5-10-23(12-13-24)18(25)14-22-20(27)29-21(2,3)4/h6-9H,5,10-15H2,1-4H3,(H,22,27)
InChIKeyCKUYAOGHIUJWKO-UHFFFAOYSA-N
XLogP1.96
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532850
tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916531
tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532841
tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532880
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093
(2R)-2-[4-[2-(azetidin-1-yl)-2-oxoethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68620602
tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916144
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108553401
tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
CID 162388275
tert-butyl N-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543113

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (CID 108543163) is tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is Cc1ccc(OCC(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The InChIKey is CKUYAOGHIUJWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-16-6-8-17(9-7-16)28-15-19(26)24-11-5-10-23(12-13-24)18(25)14-22-20(27)29-21(2,3)4/h6-9H,5,10-15H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108543163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).