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

C22H33N7O4 — CID 45270642

IUPAC2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(CC3CCC(OC)CC3)c2=O)cc1
InChIInChI=1S/C22H33N7O4/c1-32-17-7-3-15(4-8-17)13-28-20(26-12-11-25-19(23)24)27-21(30)29(22(28)31)14-16-5-9-18(33-2)10-6-16/h5-6,9-10,15,17H,3-4,7-8,11-14H2,1-2H3,(H4,23,24,25)(H,26,27,30)
InChIKeyGFRDFKBKSOOVGA-UHFFFAOYSA-N
MW459.55 g/mol
LogP0.35
Rot. Bonds10

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

2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 45270642) has the molecular formula C22H33N7O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID45270642
Molecular FormulaC22H33N7O4
Molecular Weight459.55 g/mol
Exact Mass459.26
IUPAC Name2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(CC3CCC(OC)CC3)c2=O)cc1
InChIInChI=1S/C22H33N7O4/c1-32-17-7-3-15(4-8-17)13-28-20(26-12-11-25-19(23)24)27-21(30)29(22(28)31)14-16-5-9-18(33-2)10-6-16/h5-6,9-10,15,17H,3-4,7-8,11-14H2,1-2H3,(H4,23,24,25)(H,26,27,30)
InChIKeyGFRDFKBKSOOVGA-UHFFFAOYSA-N
XLogP0.35
TPSA151.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 45270642) is 2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(CC3CCC(OC)CC3)c2=O)cc1.
What is the InChIKey of 2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is GFRDFKBKSOOVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O4/c1-32-17-7-3-15(4-8-17)13-28-20(26-12-11-25-19(23)24)27-21(30)29(22(28)31)14-16-5-9-18(33-2)10-6-16/h5-6,9-10,15,17H,3-4,7-8,11-14H2,1-2H3,(H4,23,24,25)(H,26,27,30).
What are the key properties of 2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 459.55 g/mol, XLogP of 0.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(4-methoxycyclohexyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 45270642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).