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

C21H31N3O4 — CID 108916144

IUPACtert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccccc1CC(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31N3O4/c1-16-8-5-6-9-17(16)14-18(25)23-10-7-11-24(13-12-23)19(26)15-22-20(27)28-21(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3,(H,22,27)
InChIKeyCTPKXHPVEHEXPI-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.12
Rot. Bonds4

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

tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (PubChem CID 108916144) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
PubChem CID108916144
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccccc1CC(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31N3O4/c1-16-8-5-6-9-17(16)14-18(25)23-10-7-11-24(13-12-23)19(26)15-22-20(27)28-21(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3,(H,22,27)
InChIKeyCTPKXHPVEHEXPI-UHFFFAOYSA-N
XLogP2.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916056
tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543127
tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919451
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093
tert-butyl N-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543113
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163
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
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916060
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (CID 108916144) is tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is Cc1ccccc1CC(=O)N1CCCN(C(=O)CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The InChIKey is CTPKXHPVEHEXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16-8-5-6-9-17(16)14-18(25)23-10-7-11-24(13-12-23)19(26)15-22-20(27)28-21(2,3)4/h5-6,8-9H,7,10-15H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).