4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane

C18H28N2 — CID 170063499

IUPAC4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane
SMILESC=C1CN(C(C)(C)C)CCCN1c1ccc(CC)cc1
InChIInChI=1S/C18H28N2/c1-6-16-8-10-17(11-9-16)20-13-7-12-19(14-15(20)2)18(3,4)5/h8-11H,2,6-7,12-14H2,1,3-5H3
InChIKeyMTNRCEHMNHCTDK-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.07
Rot. Bonds2

About 4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane

4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane (PubChem CID 170063499) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane.

Molecular Properties

Compound Name4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane
PubChem CID170063499
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane
SMILESC=C1CN(C(C)(C)C)CCCN1c1ccc(CC)cc1
InChIInChI=1S/C18H28N2/c1-6-16-8-10-17(11-9-16)20-13-7-12-19(14-15(20)2)18(3,4)5/h8-11H,2,6-7,12-14H2,1,3-5H3
InChIKeyMTNRCEHMNHCTDK-UHFFFAOYSA-N
XLogP4.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane?
The IUPAC name of 4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane (CID 170063499) is 4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane.
What is the SMILES notation for 4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane?
The canonical SMILES for 4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane is C=C1CN(C(C)(C)C)CCCN1c1ccc(CC)cc1.
What is the InChIKey of 4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane?
The InChIKey is MTNRCEHMNHCTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-6-16-8-10-17(11-9-16)20-13-7-12-19(14-15(20)2)18(3,4)5/h8-11H,2,6-7,12-14H2,1,3-5H3.
What are the key properties of 4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane?
4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane has a molecular weight of 272.44 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(4-ethylphenyl)-2-methylidene-1,4-diazepane is sourced from PubChem (CID 170063499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).