1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane

C18H30N2O — CID 64949965

IUPAC1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC(C)Oc1cccc(N2CCCNC(C)(CC)C2)c1
InChIInChI=1S/C18H30N2O/c1-5-15(3)21-17-10-7-9-16(13-17)20-12-8-11-19-18(4,6-2)14-20/h7,9-10,13,15,19H,5-6,8,11-12,14H2,1-4H3
InChIKeyYJNWWMLEDBRQEV-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.83
Rot. Bonds5

About 1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane

1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 64949965) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
PubChem CID64949965
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC(C)Oc1cccc(N2CCCNC(C)(CC)C2)c1
InChIInChI=1S/C18H30N2O/c1-5-15(3)21-17-10-7-9-16(13-17)20-12-8-11-19-18(4,6-2)14-20/h7,9-10,13,15,19H,5-6,8,11-12,14H2,1-4H3
InChIKeyYJNWWMLEDBRQEV-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane (CID 64949965) is 1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane is CCC(C)Oc1cccc(N2CCCNC(C)(CC)C2)c1.
What is the InChIKey of 1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is YJNWWMLEDBRQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-5-15(3)21-17-10-7-9-16(13-17)20-12-8-11-19-18(4,6-2)14-20/h7,9-10,13,15,19H,5-6,8,11-12,14H2,1-4H3.
What are the key properties of 1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane?
1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 290.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64949965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).