2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol

C19H30N6O — CID 169378363

IUPAC2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol
SMILESCCN(CCO)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)c(C)c1
InChIInChI=1S/C19H30N6O/c1-3-24(11-12-26)15-7-8-16(14(2)13-15)25-18(21)22-17(20)23-19(25)9-5-4-6-10-19/h7-8,13,26H,3-6,9-12H2,1-2H3,(H4,20,21,22,23)
InChIKeyMWIZCTYOMQZMML-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.92
Rot. Bonds5

About 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol

2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol (PubChem CID 169378363) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol.

Molecular Properties

Compound Name2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol
PubChem CID169378363
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol
SMILESCCN(CCO)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)c(C)c1
InChIInChI=1S/C19H30N6O/c1-3-24(11-12-26)15-7-8-16(14(2)13-15)25-18(21)22-17(20)23-19(25)9-5-4-6-10-19/h7-8,13,26H,3-6,9-12H2,1-2H3,(H4,20,21,22,23)
InChIKeyMWIZCTYOMQZMML-UHFFFAOYSA-N
XLogP1.92
TPSA103.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol?
The IUPAC name of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol (CID 169378363) is 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol.
What is the SMILES notation for 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol?
The canonical SMILES for 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol is CCN(CCO)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)c(C)c1.
What is the InChIKey of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol?
The InChIKey is MWIZCTYOMQZMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-3-24(11-12-26)15-7-8-16(14(2)13-15)25-18(21)22-17(20)23-19(25)9-5-4-6-10-19/h7-8,13,26H,3-6,9-12H2,1-2H3,(H4,20,21,22,23).
What are the key properties of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol?
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol has a molecular weight of 358.49 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-3-methylanilino]ethanol is sourced from PubChem (CID 169378363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).