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

C19H23ClN8O3 — CID 86641072

IUPACbenzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate
SMILESNc1nc(N)c(C(=O)N/C(=N/C2CCNCC2)NC(=O)OCc2ccccc2)nc1Cl
InChIInChI=1S/C19H23ClN8O3/c20-14-16(22)26-15(21)13(25-14)17(29)27-18(24-12-6-8-23-9-7-12)28-19(30)31-10-11-4-2-1-3-5-11/h1-5,12,23H,6-10H2,(H4,21,22,26)(H2,24,27,28,29,30)
InChIKeyPISDIGQPNHJJFC-UHFFFAOYSA-N
MW446.90 g/mol
LogP1.06
Rot. Bonds4

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

benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate (PubChem CID 86641072) has the molecular formula C19H23ClN8O3 and a molecular weight of 446.90 g/mol. Its IUPAC name is benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate
PubChem CID86641072
Molecular FormulaC19H23ClN8O3
Molecular Weight446.90 g/mol
Exact Mass446.16
IUPAC Namebenzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate
SMILESNc1nc(N)c(C(=O)N/C(=N/C2CCNCC2)NC(=O)OCc2ccccc2)nc1Cl
InChIInChI=1S/C19H23ClN8O3/c20-14-16(22)26-15(21)13(25-14)17(29)27-18(24-12-6-8-23-9-7-12)28-19(30)31-10-11-4-2-1-3-5-11/h1-5,12,23H,6-10H2,(H4,21,22,26)(H2,24,27,28,29,30)
InChIKeyPISDIGQPNHJJFC-UHFFFAOYSA-N
XLogP1.06
TPSA169.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate (CID 86641072) is benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate is Nc1nc(N)c(C(=O)N/C(=N/C2CCNCC2)NC(=O)OCc2ccccc2)nc1Cl.
What is the InChIKey of benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate?
The InChIKey is PISDIGQPNHJJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN8O3/c20-14-16(22)26-15(21)13(25-14)17(29)27-18(24-12-6-8-23-9-7-12)28-19(30)31-10-11-4-2-1-3-5-11/h1-5,12,23H,6-10H2,(H4,21,22,26)(H2,24,27,28,29,30).
What are the key properties of benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate?
benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate has a molecular weight of 446.90 g/mol, XLogP of 1.06, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-piperidin-4-ylcarbamimidoyl]carbamate is sourced from PubChem (CID 86641072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).