5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine

C14H23N3 — CID 142941015

IUPAC5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine
SMILESCC1=CCC(N2CCNC(C(C)C)C2)=NC=C1
InChIInChI=1S/C14H23N3/c1-11(2)13-10-17(9-8-15-13)14-5-4-12(3)6-7-16-14/h4,6-7,11,13,15H,5,8-10H2,1-3H3
InChIKeyFSXFDTMPPKMMEZ-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.18
Rot. Bonds1

About 5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine

5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine (PubChem CID 142941015) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine.

Molecular Properties

Compound Name5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine
PubChem CID142941015
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine
SMILESCC1=CCC(N2CCNC(C(C)C)C2)=NC=C1
InChIInChI=1S/C14H23N3/c1-11(2)13-10-17(9-8-15-13)14-5-4-12(3)6-7-16-14/h4,6-7,11,13,15H,5,8-10H2,1-3H3
InChIKeyFSXFDTMPPKMMEZ-UHFFFAOYSA-N
XLogP2.18
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine?
The IUPAC name of 5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine (CID 142941015) is 5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine.
What is the SMILES notation for 5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine?
The canonical SMILES for 5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine is CC1=CCC(N2CCNC(C(C)C)C2)=NC=C1.
What is the InChIKey of 5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine?
The InChIKey is FSXFDTMPPKMMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-11(2)13-10-17(9-8-15-13)14-5-4-12(3)6-7-16-14/h4,6-7,11,13,15H,5,8-10H2,1-3H3.
What are the key properties of 5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine?
5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine has a molecular weight of 233.36 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine is sourced from PubChem (CID 142941015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).