2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

C20H22ClN7O2 — CID 45272355

IUPAC2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESNC(N)=NCCNc1nc(=O)n(Cc2ccc(Cl)cc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H22ClN7O2/c21-16-8-6-15(7-9-16)13-28-19(29)26-18(25-11-10-24-17(22)23)27(20(28)30)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H4,22,23,24)(H,25,26,29)
InChIKeyCTIXZRILXFCJHF-UHFFFAOYSA-N
MW427.90 g/mol
LogP0.84
Rot. Bonds8

About 2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 45272355) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is 2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID45272355
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC Name2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESNC(N)=NCCNc1nc(=O)n(Cc2ccc(Cl)cc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H22ClN7O2/c21-16-8-6-15(7-9-16)13-28-19(29)26-18(25-11-10-24-17(22)23)27(20(28)30)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H4,22,23,24)(H,25,26,29)
InChIKeyCTIXZRILXFCJHF-UHFFFAOYSA-N
XLogP0.84
TPSA133.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[1-[(4-Methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677472
2-[2-[[1-[(3,4-Dichlorophenyl)methyl]-5-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677473
N-(benzylcarbamoyl)-2-[(4-chlorophenyl)methyl-methylamino]acetamide
CID 2698772
4-benzyl-N-(4-chlorobenzyl)-1-piperazinecarboxamide
CID 851982
6-[1-(4-Chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
CID 76821409
1,1'-Hexamethylenebis(3-(4-chlorobenzyl)-3-methylurea)
CID 307322
1-(2-(5-(3,4-Dichlorobenzyl)-1-hexyl-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45267225
1,5-Bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione
CID 10785872
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylcarbamoyl-ethylamino]acetamide
CID 9534945
1-(2-(5-Benzyl-1-(4-fluorobenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950301
N-[(4-chlorophenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 99170616
1-Benzyl-3-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
CID 172434905

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 45272355) is 2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is NC(N)=NCCNc1nc(=O)n(Cc2ccc(Cl)cc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is CTIXZRILXFCJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c21-16-8-6-15(7-9-16)13-28-19(29)26-18(25-11-10-24-17(22)23)27(20(28)30)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H4,22,23,24)(H,25,26,29).
What are the key properties of 2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 427.90 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-benzyl-5-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 45272355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).