2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate

C22H26Cl2N2O2 — CID 6736613

IUPAC2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
SMILESCc1ccc(CCOC(=O)N2CCCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H26Cl2N2O2/c1-17-3-5-18(6-4-17)9-14-28-22(27)26-11-2-10-25(12-13-26)16-19-7-8-20(23)21(24)15-19/h3-8,15H,2,9-14,16H2,1H3
InChIKeyLJKCRUPWSWTYMY-UHFFFAOYSA-N
MW421.37 g/mol
LogP5.19
Rot. Bonds5

About 2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate

2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate (PubChem CID 6736613) has the molecular formula C22H26Cl2N2O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
PubChem CID6736613
Molecular FormulaC22H26Cl2N2O2
Molecular Weight421.37 g/mol
Exact Mass420.14
IUPAC Name2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
SMILESCc1ccc(CCOC(=O)N2CCCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H26Cl2N2O2/c1-17-3-5-18(6-4-17)9-14-28-22(27)26-11-2-10-25(12-13-26)16-19-7-8-20(23)21(24)15-19/h3-8,15H,2,9-14,16H2,1H3
InChIKeyLJKCRUPWSWTYMY-UHFFFAOYSA-N
XLogP5.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate (CID 6736613) is 2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate is Cc1ccc(CCOC(=O)N2CCCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is LJKCRUPWSWTYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2/c1-17-3-5-18(6-4-17)9-14-28-22(27)26-11-2-10-25(12-13-26)16-19-7-8-20(23)21(24)15-19/h3-8,15H,2,9-14,16H2,1H3.
What are the key properties of 2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate?
2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 421.37 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 6736613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).