[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone

C12H23N3O2 — CID 78942633

IUPAC[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCCN(CCO)CC1
InChIInChI=1S/C12H23N3O2/c16-11-10-13-4-3-7-15(9-8-13)12(17)14-5-1-2-6-14/h16H,1-11H2
InChIKeyPZZVLKUJYVIZFQ-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.20
Rot. Bonds2

About [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone

[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 78942633) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID78942633
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCCN(CCO)CC1
InChIInChI=1S/C12H23N3O2/c16-11-10-13-4-3-7-15(9-8-13)12(17)14-5-1-2-6-14/h16H,1-11H2
InChIKeyPZZVLKUJYVIZFQ-UHFFFAOYSA-N
XLogP0.20
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone (CID 78942633) is [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCCN(CCO)CC1.
What is the InChIKey of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PZZVLKUJYVIZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c16-11-10-13-4-3-7-15(9-8-13)12(17)14-5-1-2-6-14/h16H,1-11H2.
What are the key properties of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone?
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 241.33 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 78942633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).