2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate

C23H29N3O3 — CID 6100511

IUPAC2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate
SMILESCc1cc(C)cc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1
InChIInChI=1S/C23H29N3O3/c1-18-14-19(2)16-21(15-18)24-23(28)29-13-12-26-11-10-25(9-8-22(26)27)17-20-6-4-3-5-7-20/h3-7,14-16H,8-13,17H2,1-2H3,(H,24,28)
InChIKeyWDLOPSXEHKCQKQ-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.59
Rot. Bonds6

About 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate

2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate (PubChem CID 6100511) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate.

Molecular Properties

Compound Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate
PubChem CID6100511
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate
SMILESCc1cc(C)cc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1
InChIInChI=1S/C23H29N3O3/c1-18-14-19(2)16-21(15-18)24-23(28)29-13-12-26-11-10-25(9-8-22(26)27)17-20-6-4-3-5-7-20/h3-7,14-16H,8-13,17H2,1-2H3,(H,24,28)
InChIKeyWDLOPSXEHKCQKQ-UHFFFAOYSA-N
XLogP3.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.59
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-(3,5-dimethylphenyl)carbamate?
The IUPAC name of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate (CID 6100511) is 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate.
What is the SMILES notation for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate?
The canonical SMILES for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate is Cc1cc(C)cc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1.
What is the InChIKey of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate?
The InChIKey is WDLOPSXEHKCQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-18-14-19(2)16-21(15-18)24-23(28)29-13-12-26-11-10-25(9-8-22(26)27)17-20-6-4-3-5-7-20/h3-7,14-16H,8-13,17H2,1-2H3,(H,24,28).
What are the key properties of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate?
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(3,5-dimethylphenyl)carbamate has a molecular weight of 395.50 g/mol, XLogP of 3.59, 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-(3,5-dimethylphenyl)carbamate is sourced from PubChem (CID 6100511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).