5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

C18H28ClN5O3 — CID 56658458

IUPAC5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCOc1cc(CN2C(N)=NC(N)=NC23CCCCC3)cc(OC)c1OC.Cl
InChIInChI=1S/C18H27N5O3.ClH/c1-24-13-9-12(10-14(25-2)15(13)26-3)11-23-17(20)21-16(19)22-18(23)7-5-4-6-8-18;/h9-10H,4-8,11H2,1-3H3,(H4,19,20,21,22);1H
InChIKeyBXSIMIPIWIOTQB-UHFFFAOYSA-N
MW397.91 g/mol
LogP2.24
Rot. Bonds5

About 5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (PubChem CID 56658458) has the molecular formula C18H28ClN5O3 and a molecular weight of 397.91 g/mol. Its IUPAC name is 5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
PubChem CID56658458
Molecular FormulaC18H28ClN5O3
Molecular Weight397.91 g/mol
Exact Mass397.19
IUPAC Name5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCOc1cc(CN2C(N)=NC(N)=NC23CCCCC3)cc(OC)c1OC.Cl
InChIInChI=1S/C18H27N5O3.ClH/c1-24-13-9-12(10-14(25-2)15(13)26-3)11-23-17(20)21-16(19)22-18(23)7-5-4-6-8-18;/h9-10H,4-8,11H2,1-3H3,(H4,19,20,21,22);1H
InChIKeyBXSIMIPIWIOTQB-UHFFFAOYSA-N
XLogP2.24
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The IUPAC name of 5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (CID 56658458) is 5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is COc1cc(CN2C(N)=NC(N)=NC23CCCCC3)cc(OC)c1OC.Cl.
What is the InChIKey of 5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The InChIKey is BXSIMIPIWIOTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3.ClH/c1-24-13-9-12(10-14(25-2)15(13)26-3)11-23-17(20)21-16(19)22-18(23)7-5-4-6-8-18;/h9-10H,4-8,11H2,1-3H3,(H4,19,20,21,22);1H.
What are the key properties of 5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is sourced from PubChem (CID 56658458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).