2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone

C13H22N4O — CID 82480945

IUPAC2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(c1cc[nH]c1)N1CCCN(C(=O)CN)CC1
InChIInChI=1S/C13H22N4O/c1-11(12-3-4-15-10-12)16-5-2-6-17(8-7-16)13(18)9-14/h3-4,10-11,15H,2,5-9,14H2,1H3
InChIKeyYBSJZKMZROONBL-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.57
Rot. Bonds3

About 2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone

2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 82480945) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID82480945
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(c1cc[nH]c1)N1CCCN(C(=O)CN)CC1
InChIInChI=1S/C13H22N4O/c1-11(12-3-4-15-10-12)16-5-2-6-17(8-7-16)13(18)9-14/h3-4,10-11,15H,2,5-9,14H2,1H3
InChIKeyYBSJZKMZROONBL-UHFFFAOYSA-N
XLogP0.57
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone (CID 82480945) is 2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone is CC(c1cc[nH]c1)N1CCCN(C(=O)CN)CC1.
What is the InChIKey of 2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is YBSJZKMZROONBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-11(12-3-4-15-10-12)16-5-2-6-17(8-7-16)13(18)9-14/h3-4,10-11,15H,2,5-9,14H2,1H3.
What are the key properties of 2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 250.35 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[1-(1H-pyrrol-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 82480945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).