3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride

C13H27ClN2O5 — CID 3088169

IUPAC3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CCOCCOCCOCCOCC1
InChIInChI=1S/C13H26N2O5.ClH/c14-2-1-13(16)15-3-5-17-7-9-19-11-12-20-10-8-18-6-4-15;/h1-12,14H2;1H
InChIKeyVQZWHYMMXQXBFC-UHFFFAOYSA-N
MW326.82 g/mol
LogP-0.33
Rot. Bonds2

About 3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride

3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride (PubChem CID 3088169) has the molecular formula C13H27ClN2O5 and a molecular weight of 326.82 g/mol. Its IUPAC name is 3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride
PubChem CID3088169
Molecular FormulaC13H27ClN2O5
Molecular Weight326.82 g/mol
Exact Mass326.16
IUPAC Name3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CCOCCOCCOCCOCC1
InChIInChI=1S/C13H26N2O5.ClH/c14-2-1-13(16)15-3-5-17-7-9-19-11-12-20-10-8-18-6-4-15;/h1-12,14H2;1H
InChIKeyVQZWHYMMXQXBFC-UHFFFAOYSA-N
XLogP-0.33
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride (CID 3088169) is 3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride is Cl.NCCC(=O)N1CCOCCOCCOCCOCC1.
What is the InChIKey of 3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride?
The InChIKey is VQZWHYMMXQXBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5.ClH/c14-2-1-13(16)15-3-5-17-7-9-19-11-12-20-10-8-18-6-4-15;/h1-12,14H2;1H.
What are the key properties of 3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride?
3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 3088169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).