1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane

C18H21ClN2 — CID 66254921

IUPAC1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane
SMILESCc1cccc(Cl)c1N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C18H21ClN2/c1-14-7-5-10-16(19)18(14)21-12-6-11-20-17(13-21)15-8-3-2-4-9-15/h2-5,7-10,17,20H,6,11-13H2,1H3
InChIKeyFHLOVJDNBJVURU-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.19
Rot. Bonds2

About 1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane

1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane (PubChem CID 66254921) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane
PubChem CID66254921
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane
SMILESCc1cccc(Cl)c1N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C18H21ClN2/c1-14-7-5-10-16(19)18(14)21-12-6-11-20-17(13-21)15-8-3-2-4-9-15/h2-5,7-10,17,20H,6,11-13H2,1H3
InChIKeyFHLOVJDNBJVURU-UHFFFAOYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane (CID 66254921) is 1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane is Cc1cccc(Cl)c1N1CCCNC(c2ccccc2)C1.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane?
The InChIKey is FHLOVJDNBJVURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-14-7-5-10-16(19)18(14)21-12-6-11-20-17(13-21)15-8-3-2-4-9-15/h2-5,7-10,17,20H,6,11-13H2,1H3.
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane?
1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane has a molecular weight of 300.83 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 66254921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).