1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane

C18H30N2O — CID 65053659

IUPAC1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane
SMILESCOCC(C(C)C)N1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C18H30N2O/c1-15(2)17(13-21-4)20-12-8-11-19-18(3,14-20)16-9-6-5-7-10-16/h5-7,9-10,15,17,19H,8,11-14H2,1-4H3
InChIKeyZTHRZGWZCJSTRD-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.87
Rot. Bonds5

About 1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane

1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane (PubChem CID 65053659) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane
PubChem CID65053659
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane
SMILESCOCC(C(C)C)N1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C18H30N2O/c1-15(2)17(13-21-4)20-12-8-11-19-18(3,14-20)16-9-6-5-7-10-16/h5-7,9-10,15,17,19H,8,11-14H2,1-4H3
InChIKeyZTHRZGWZCJSTRD-UHFFFAOYSA-N
XLogP2.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane (CID 65053659) is 1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane is COCC(C(C)C)N1CCCNC(C)(c2ccccc2)C1.
What is the InChIKey of 1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane?
The InChIKey is ZTHRZGWZCJSTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-15(2)17(13-21-4)20-12-8-11-19-18(3,14-20)16-9-6-5-7-10-16/h5-7,9-10,15,17,19H,8,11-14H2,1-4H3.
What are the key properties of 1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane?
1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane has a molecular weight of 290.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-3-methylbutan-2-yl)-3-methyl-3-phenyl-1,4-diazepane is sourced from PubChem (CID 65053659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).