3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane

C18H28N2 — CID 64950135

IUPAC3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane
SMILESCCC(C)C1CN(C2CC2c2ccccc2)CCCN1
InChIInChI=1S/C18H28N2/c1-3-14(2)17-13-20(11-7-10-19-17)18-12-16(18)15-8-5-4-6-9-15/h4-6,8-9,14,16-19H,3,7,10-13H2,1-2H3
InChIKeyHBPBALYRUXUQPZ-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.25
Rot. Bonds4

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

3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane (PubChem CID 64950135) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane
PubChem CID64950135
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane
SMILESCCC(C)C1CN(C2CC2c2ccccc2)CCCN1
InChIInChI=1S/C18H28N2/c1-3-14(2)17-13-20(11-7-10-19-17)18-12-16(18)15-8-5-4-6-9-15/h4-6,8-9,14,16-19H,3,7,10-13H2,1-2H3
InChIKeyHBPBALYRUXUQPZ-UHFFFAOYSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane (CID 64950135) is 3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane is CCC(C)C1CN(C2CC2c2ccccc2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane?
The InChIKey is HBPBALYRUXUQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-3-14(2)17-13-20(11-7-10-19-17)18-12-16(18)15-8-5-4-6-9-15/h4-6,8-9,14,16-19H,3,7,10-13H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane?
3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane has a molecular weight of 272.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2-phenylcyclopropyl)-1,4-diazepane is sourced from PubChem (CID 64950135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).