1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane

C15H32N4 — CID 62832597

IUPAC1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane
SMILESCCC(C)N1CCN(CCN2CCCNCC2)CC1
InChIInChI=1S/C15H32N4/c1-3-15(2)19-13-11-18(12-14-19)10-9-17-7-4-5-16-6-8-17/h15-16H,3-14H2,1-2H3
InChIKeyFKSJOKJZUDNVPS-UHFFFAOYSA-N
MW268.45 g/mol
LogP0.70
Rot. Bonds5

About 1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane

1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane (PubChem CID 62832597) has the molecular formula C15H32N4 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane
PubChem CID62832597
Molecular FormulaC15H32N4
Molecular Weight268.45 g/mol
Exact Mass268.26
IUPAC Name1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane
SMILESCCC(C)N1CCN(CCN2CCCNCC2)CC1
InChIInChI=1S/C15H32N4/c1-3-15(2)19-13-11-18(12-14-19)10-9-17-7-4-5-16-6-8-17/h15-16H,3-14H2,1-2H3
InChIKeyFKSJOKJZUDNVPS-UHFFFAOYSA-N
XLogP0.70
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
2-[4-[2-(1,4-diazepan-1-yl)ethyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62887962
1-butan-2-yl-4-(2-methoxyethyl)piperazine
CID 147045580
1-butyl-1,4-diazepane;ethane
CID 168976024
1-heptyl-1,4,8,11-tetrazacyclotetradecane
CID 101356970
1-(2-piperazin-1-ylethyl)azocane
CID 60851971
1-[1-(1,4,7-triazonan-1-yl)propan-2-yl]-1,4,7-triazonane
CID 22495519
1-(2-methylsulfinylethyl)-1,4-diazepane
CID 84662880
1-[2-(4-ethyl-4-methylpiperidin-1-yl)ethyl]-1,4-diazepane
CID 63161230
4-(4-butan-2-ylpiperazin-1-yl)-N-ethylbutan-2-amine
CID 62772464
1-(3-methylpentyl)piperazine
CID 45099566
4-(4-butan-2-ylpiperazin-1-yl)butan-1-amine
CID 43252810

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane (CID 62832597) is 1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane is CCC(C)N1CCN(CCN2CCCNCC2)CC1.
What is the InChIKey of 1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane?
The InChIKey is FKSJOKJZUDNVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4/c1-3-15(2)19-13-11-18(12-14-19)10-9-17-7-4-5-16-6-8-17/h15-16H,3-14H2,1-2H3.
What are the key properties of 1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane?
1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane has a molecular weight of 268.45 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 62832597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).