2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate

C22H27N3O3 — CID 6100460

IUPAC2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1
InChIInChI=1S/C22H27N3O3/c1-18-7-9-20(10-8-18)23-22(27)28-16-15-25-14-13-24(12-11-21(25)26)17-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,27)
InChIKeyIFQLBUQKLUVIES-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.28
Rot. Bonds6

About 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate

2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate (PubChem CID 6100460) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate
PubChem CID6100460
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1
InChIInChI=1S/C22H27N3O3/c1-18-7-9-20(10-8-18)23-22(27)28-16-15-25-14-13-24(12-11-21(25)26)17-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,27)
InChIKeyIFQLBUQKLUVIES-UHFFFAOYSA-N
XLogP3.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate?
The IUPAC name of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate (CID 6100460) is 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate.
What is the SMILES notation for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate?
The canonical SMILES for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1.
What is the InChIKey of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate?
The InChIKey is IFQLBUQKLUVIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-18-7-9-20(10-8-18)23-22(27)28-16-15-25-14-13-24(12-11-21(25)26)17-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,27).
What are the key properties of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate?
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate has a molecular weight of 381.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate is sourced from PubChem (CID 6100460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).