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

C18H27N7O3 — CID 11950479

IUPAC2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCCCCn1c(=O)nc(NCCN=C(N)N)n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C18H27N7O3/c1-3-4-11-24-17(26)23-16(22-10-9-21-15(19)20)25(18(24)27)12-13-5-7-14(28-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H4,19,20,21)(H,22,23,26)
InChIKeyMJEGRQIHMJCKPG-UHFFFAOYSA-N
MW389.46 g/mol
LogP-0.05
Rot. Bonds10

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

2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 11950479) has the molecular formula C18H27N7O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID11950479
Molecular FormulaC18H27N7O3
Molecular Weight389.46 g/mol
Exact Mass389.22
IUPAC Name2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCCCCn1c(=O)nc(NCCN=C(N)N)n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C18H27N7O3/c1-3-4-11-24-17(26)23-16(22-10-9-21-15(19)20)25(18(24)27)12-13-5-7-14(28-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H4,19,20,21)(H,22,23,26)
InChIKeyMJEGRQIHMJCKPG-UHFFFAOYSA-N
XLogP-0.05
TPSA142.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 11950479) is 2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is CCCCn1c(=O)nc(NCCN=C(N)N)n(Cc2ccc(OC)cc2)c1=O.
What is the InChIKey of 2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is MJEGRQIHMJCKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O3/c1-3-4-11-24-17(26)23-16(22-10-9-21-15(19)20)25(18(24)27)12-13-5-7-14(28-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H4,19,20,21)(H,22,23,26).
What are the key properties of 2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 389.46 g/mol, XLogP of -0.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-butyl-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 11950479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).