tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

C24H37N3O5 — CID 108543127

IUPACtert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCc1cccc(C)c1OCCCC(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H37N3O5/c1-18-9-6-10-19(2)22(18)31-16-7-11-20(28)26-12-8-13-27(15-14-26)21(29)17-25-23(30)32-24(3,4)5/h6,9-10H,7-8,11-17H2,1-5H3,(H,25,30)
InChIKeySIBWLDBOWFSRNW-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.05
Rot. Bonds7

About tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (PubChem CID 108543127) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
PubChem CID108543127
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Nametert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCc1cccc(C)c1OCCCC(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H37N3O5/c1-18-9-6-10-19(2)22(18)31-16-7-11-20(28)26-12-8-13-27(15-14-26)21(29)17-25-23(30)32-24(3,4)5/h6,9-10H,7-8,11-17H2,1-5H3,(H,25,30)
InChIKeySIBWLDBOWFSRNW-UHFFFAOYSA-N
XLogP3.05
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916144
1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536173
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921601
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163
4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546929
tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916045
tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532880
tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
CID 162388275
tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (CID 108543127) is tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is Cc1cccc(C)c1OCCCC(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The InChIKey is SIBWLDBOWFSRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-18-9-6-10-19(2)22(18)31-16-7-11-20(28)26-12-8-13-27(15-14-26)21(29)17-25-23(30)32-24(3,4)5/h6,9-10H,7-8,11-17H2,1-5H3,(H,25,30).
What are the key properties of tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate has a molecular weight of 447.58 g/mol, XLogP of 3.05, 7 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-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108543127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).