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

C21H31N3O5 — CID 108543093

IUPACtert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-20(27)22-15-19(26)24-11-5-10-23(12-13-24)18(25)14-16-6-8-17(28-4)9-7-16/h6-9H,5,10-15H2,1-4H3,(H,22,27)
InChIKeyHIAFEAPPNOEMPT-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.82
Rot. Bonds5

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

tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (PubChem CID 108543093) 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-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
PubChem CID108543093
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-20(27)22-15-19(26)24-11-5-10-23(12-13-24)18(25)14-16-6-8-17(28-4)9-7-16/h6-9H,5,10-15H2,1-4H3,(H,22,27)
InChIKeyHIAFEAPPNOEMPT-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
2-(4-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 110712460
tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916144
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163
tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919035
tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916060
tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 59559647
tert-butyl 3-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propanoate
CID 56799349
tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
CID 162388275
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543095
tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (CID 108543093) is tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is COc1ccc(CC(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The InChIKey is HIAFEAPPNOEMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-21(2,3)29-20(27)22-15-19(26)24-11-5-10-23(12-13-24)18(25)14-16-6-8-17(28-4)9-7-16/h6-9H,5,10-15H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 1.82, 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-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108543093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).