benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate

C18H23ClN8O3 — CID 59468248

IUPACbenzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate
SMILESNCCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H23ClN8O3/c19-13-15(22)25-14(21)12(24-13)16(28)26-17(23-9-5-4-8-20)27-18(29)30-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,20H2,(H4,21,22,25)(H2,23,26,27,28,29)
InChIKeyNRYWYBXLZRSTCB-UHFFFAOYSA-N
MW434.89 g/mol
LogP1.05
Rot. Bonds7

About benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate

benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate (PubChem CID 59468248) has the molecular formula C18H23ClN8O3 and a molecular weight of 434.89 g/mol. Its IUPAC name is benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate
PubChem CID59468248
Molecular FormulaC18H23ClN8O3
Molecular Weight434.89 g/mol
Exact Mass434.16
IUPAC Namebenzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate
SMILESNCCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H23ClN8O3/c19-13-15(22)25-14(21)12(24-13)16(28)26-17(23-9-5-4-8-20)27-18(29)30-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,20H2,(H4,21,22,25)(H2,23,26,27,28,29)
InChIKeyNRYWYBXLZRSTCB-UHFFFAOYSA-N
XLogP1.05
TPSA183.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 51.05
H-Bond Donors ≤ 55
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 benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate (CID 59468248) is benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate is NCCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate?
The InChIKey is NRYWYBXLZRSTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN8O3/c19-13-15(22)25-14(21)12(24-13)16(28)26-17(23-9-5-4-8-20)27-18(29)30-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,20H2,(H4,21,22,25)(H2,23,26,27,28,29).
What are the key properties of benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate?
benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate has a molecular weight of 434.89 g/mol, XLogP of 1.05, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-(4-aminobutyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate is sourced from PubChem (CID 59468248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).