1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane

C11H23N3 — CID 2772404

IUPAC1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
SMILESC1CCN(CCN2CCCNCC2)C1
InChIInChI=1S/C11H23N3/c1-2-7-13(6-1)10-11-14-8-3-4-12-5-9-14/h12H,1-11H2
InChIKeyATVGWOPOYPGTTE-UHFFFAOYSA-N
MW197.33 g/mol
LogP0.38
Rot. Bonds3

About 1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane

1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane (PubChem CID 2772404) has the molecular formula C11H23N3 and a molecular weight of 197.33 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
PubChem CID2772404
Molecular FormulaC11H23N3
Molecular Weight197.33 g/mol
Exact Mass197.19
IUPAC Name1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
SMILESC1CCN(CCN2CCCNCC2)C1
InChIInChI=1S/C11H23N3/c1-2-7-13(6-1)10-11-14-8-3-4-12-5-9-14/h12H,1-11H2
InChIKeyATVGWOPOYPGTTE-UHFFFAOYSA-N
XLogP0.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-piperazin-1-ylethyl)azocane
CID 60851971
2-(1,4-diazepan-1-yl)ethanol
CID 2736550
2-[4-[2-(1,4-diazepan-1-yl)ethyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62887962
3-(1,4,8-triazacycloundec-1-yl)propan-1-amine
CID 142128574
1-butyl-1,4-diazepane;ethane
CID 168976024
3-(1,4-diazepan-1-yl)propanenitrile
CID 43251191
4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
1-(3-chloropropyl)-1,4-diazepane;dihydrochloride
CID 44784791
1-[2-(4-ethyl-4-methylpiperidin-1-yl)ethyl]-1,4-diazepane
CID 63161230
1-(2-methylsulfinylethyl)-1,4-diazepane
CID 84662880
2-(1,4-diazepan-1-yl)ethanesulfinic acid
CID 84664343
1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 11062806

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane?
The IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane (CID 2772404) is 1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane is C1CCN(CCN2CCCNCC2)C1.
What is the InChIKey of 1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane?
The InChIKey is ATVGWOPOYPGTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3/c1-2-7-13(6-1)10-11-14-8-3-4-12-5-9-14/h12H,1-11H2.
What are the key properties of 1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane?
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane has a molecular weight of 197.33 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane is sourced from PubChem (CID 2772404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).