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

C16H24ClN5O — CID 56668844

IUPAC5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCOc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIInChI=1S/C16H23N5O.ClH/c1-22-13-7-5-12(6-8-13)11-21-15(18)19-14(17)20-16(21)9-3-2-4-10-16;/h5-8H,2-4,9-11H2,1H3,(H4,17,18,19,20);1H
InChIKeyJUIYRKQPFSTSLL-UHFFFAOYSA-N
MW337.86 g/mol
LogP2.22
Rot. Bonds3

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

5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (PubChem CID 56668844) has the molecular formula C16H24ClN5O and a molecular weight of 337.86 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
PubChem CID56668844
Molecular FormulaC16H24ClN5O
Molecular Weight337.86 g/mol
Exact Mass337.17
IUPAC Name5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCOc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIInChI=1S/C16H23N5O.ClH/c1-22-13-7-5-12(6-8-13)11-21-15(18)19-14(17)20-16(21)9-3-2-4-10-16;/h5-8H,2-4,9-11H2,1H3,(H4,17,18,19,20);1H
InChIKeyJUIYRKQPFSTSLL-UHFFFAOYSA-N
XLogP2.22
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.86
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[5-[(4-Fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11950660
2-[2-[[5-[(4-Ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11951384
N-((4-Methoxyphenyl)methyl)-N',N''-dimethylguanidine
CID 42765
6-[(2-Aminoethyl)amino]-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
CID 25138121
1-Benzyl-4-(4-methoxybenzyl)piperazine
CID 762919
1-benzyl-N-(4-methoxybenzyl)piperidin-4-amine
CID 784035
N-(4-methoxybenzyl)cyclohexanamine
CID 274796
N~1~,N~4~-Bis[(4-methoxyphenyl)methyl]butane-1,4-diamine
CID 44458572
Bis(4-methoxybenzyl)amine
CID 714952
1-(2-(1,5-Bis(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45268077
2-[2-[[1-Benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677466
2-[2-[[1-[(4-Methoxyphenyl)methyl]-5-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677467

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (CID 56668844) is 5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is COc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1.Cl.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The InChIKey is JUIYRKQPFSTSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.ClH/c1-22-13-7-5-12(6-8-13)11-21-15(18)19-14(17)20-16(21)9-3-2-4-10-16;/h5-8H,2-4,9-11H2,1H3,(H4,17,18,19,20);1H.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride has a molecular weight of 337.86 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is sourced from PubChem (CID 56668844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).