N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide

C22H26N8O3 — CID 11950855

IUPACN-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C22H26N8O3/c1-15(31)27-18-9-7-17(8-10-18)13-29-20(26-12-11-25-19(23)24)28-21(32)30(22(29)33)14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,27,31)(H4,23,24,25)(H,26,28,32)
InChIKeyVOBNMHQDUDTHQG-UHFFFAOYSA-N
MW450.50 g/mol
LogP0.15
Rot. Bonds9

About N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide

N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide (PubChem CID 11950855) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide
PubChem CID11950855
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC NameN-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C22H26N8O3/c1-15(31)27-18-9-7-17(8-10-18)13-29-20(26-12-11-25-19(23)24)28-21(32)30(22(29)33)14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,27,31)(H4,23,24,25)(H,26,28,32)
InChIKeyVOBNMHQDUDTHQG-UHFFFAOYSA-N
XLogP0.15
TPSA162.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine
CID 56595924
2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677480
2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11951201
2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 157365685
2-[2-[[1-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;methanol;oxolane
CID 159020612
1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 56595923
1,3-dibenzyl-6-methyl-1,3,5-triazine-2,4-dione
CID 118357157
2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine
CID 91084536
N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 59004582
N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27196351
N-(4-acetamidophenyl)-2-(3-benzyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)acetamide
CID 30922930
3-[3-[(4-chlorophenyl)methyl]-4-(4-methylsulfanylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578952

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide (CID 11950855) is N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide?
The InChIKey is VOBNMHQDUDTHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-15(31)27-18-9-7-17(8-10-18)13-29-20(26-12-11-25-19(23)24)28-21(32)30(22(29)33)14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,27,31)(H4,23,24,25)(H,26,28,32).
What are the key properties of N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide?
N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide has a molecular weight of 450.50 g/mol, XLogP of 0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-benzyl-6-[2-(diaminomethylideneamino)ethylamino]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 11950855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).