1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone

C19H27N5O3 — CID 56669826

IUPAC1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C19H27N5O3/c1-14(25)15-6-8-16(9-7-15)26-12-5-13-27-24-18(21)22-17(20)23-19(24)10-3-2-4-11-19/h6-9H,2-5,10-13H2,1H3,(H4,20,21,22,23)
InChIKeyDCYDAIOJVOLHBC-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.20
Rot. Bonds7

About 1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone

1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone (PubChem CID 56669826) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone
PubChem CID56669826
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C19H27N5O3/c1-14(25)15-6-8-16(9-7-15)26-12-5-13-27-24-18(21)22-17(20)23-19(24)10-3-2-4-11-19/h6-9H,2-5,10-13H2,1H3,(H4,20,21,22,23)
InChIKeyDCYDAIOJVOLHBC-UHFFFAOYSA-N
XLogP2.20
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone (CID 56669826) is 1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1.
What is the InChIKey of 1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone?
The InChIKey is DCYDAIOJVOLHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-14(25)15-6-8-16(9-7-15)26-12-5-13-27-24-18(21)22-17(20)23-19(24)10-3-2-4-11-19/h6-9H,2-5,10-13H2,1H3,(H4,20,21,22,23).
What are the key properties of 1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone?
1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone has a molecular weight of 373.46 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone is sourced from PubChem (CID 56669826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).