2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one

C13H21N3O — CID 82291374

IUPAC2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one
SMILESCC(C(=O)c1ccn(C)c1)N1CCCNCC1
InChIInChI=1S/C13H21N3O/c1-11(16-7-3-5-14-6-9-16)13(17)12-4-8-15(2)10-12/h4,8,10-11,14H,3,5-7,9H2,1-2H3
InChIKeyCMDFQIBTSUHVPT-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.89
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one

2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one (PubChem CID 82291374) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one
PubChem CID82291374
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one
SMILESCC(C(=O)c1ccn(C)c1)N1CCCNCC1
InChIInChI=1S/C13H21N3O/c1-11(16-7-3-5-14-6-9-16)13(17)12-4-8-15(2)10-12/h4,8,10-11,14H,3,5-7,9H2,1-2H3
InChIKeyCMDFQIBTSUHVPT-UHFFFAOYSA-N
XLogP0.89
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one (CID 82291374) is 2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one is CC(C(=O)c1ccn(C)c1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one?
The InChIKey is CMDFQIBTSUHVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(16-7-3-5-14-6-9-16)13(17)12-4-8-15(2)10-12/h4,8,10-11,14H,3,5-7,9H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one?
2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one has a molecular weight of 235.33 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(1-methylpyrrol-3-yl)propan-1-one is sourced from PubChem (CID 82291374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).