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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Related Compounds

1-O-ethyl 4-O-[2-(4-methylphenyl)ethyl] piperazine-1,4-dicarboxylate
CID 6735988
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 17279131
1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004147
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 154462336
2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
CID 6736448
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38429477
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493022
(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 74226982
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
ethyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107876899
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138

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).