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

C17H21ClN8O3 — CID 59468258

IUPACbenzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate
SMILESNCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H21ClN8O3/c18-12-14(21)24-13(20)11(23-12)15(27)25-16(22-8-4-7-19)26-17(28)29-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,19H2,(H4,20,21,24)(H2,22,25,26,27,28)
InChIKeyXCRCZPNQJUGEIO-UHFFFAOYSA-N
MW420.86 g/mol
LogP0.66
Rot. Bonds6

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

benzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate (PubChem CID 59468258) has the molecular formula C17H21ClN8O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is benzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate
PubChem CID59468258
Molecular FormulaC17H21ClN8O3
Molecular Weight420.86 g/mol
Exact Mass420.14
IUPAC Namebenzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate
SMILESNCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H21ClN8O3/c18-12-14(21)24-13(20)11(23-12)15(27)25-16(22-8-4-7-19)26-17(28)29-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,19H2,(H4,20,21,24)(H2,22,25,26,27,28)
InChIKeyXCRCZPNQJUGEIO-UHFFFAOYSA-N
XLogP0.66
TPSA183.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 50.66
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'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate (CID 59468258) is benzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate is NCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of benzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate?
The InChIKey is XCRCZPNQJUGEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN8O3/c18-12-14(21)24-13(20)11(23-12)15(27)25-16(22-8-4-7-19)26-17(28)29-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,19H2,(H4,20,21,24)(H2,22,25,26,27,28).
What are the key properties of benzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate?
benzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate has a molecular weight of 420.86 g/mol, XLogP of 0.66, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-(3-aminopropyl)-N-(3,5-diamino-6-chloropyrazine-2-carbonyl)carbamimidoyl]carbamate is sourced from PubChem (CID 59468258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).