3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane

C17H28N2O2 — CID 64942271

IUPAC3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane
SMILESCCC(C)C1CN(c2cc(OC)ccc2OC)CCCN1
InChIInChI=1S/C17H28N2O2/c1-5-13(2)15-12-19(10-6-9-18-15)16-11-14(20-3)7-8-17(16)21-4/h7-8,11,13,15,18H,5-6,9-10,12H2,1-4H3
InChIKeySQCPBLIJDBSBRO-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.92
Rot. Bonds5

About 3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane

3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane (PubChem CID 64942271) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane
PubChem CID64942271
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane
SMILESCCC(C)C1CN(c2cc(OC)ccc2OC)CCCN1
InChIInChI=1S/C17H28N2O2/c1-5-13(2)15-12-19(10-6-9-18-15)16-11-14(20-3)7-8-17(16)21-4/h7-8,11,13,15,18H,5-6,9-10,12H2,1-4H3
InChIKeySQCPBLIJDBSBRO-UHFFFAOYSA-N
XLogP2.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane (CID 64942271) is 3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane is CCC(C)C1CN(c2cc(OC)ccc2OC)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane?
The InChIKey is SQCPBLIJDBSBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-13(2)15-12-19(10-6-9-18-15)16-11-14(20-3)7-8-17(16)21-4/h7-8,11,13,15,18H,5-6,9-10,12H2,1-4H3.
What are the key properties of 3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane?
3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane has a molecular weight of 292.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 64942271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).