3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride

C16H22Cl2N8O — CID 11690136

IUPAC3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\CCCCc1ccc(N)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C16H21ClN8O.ClH/c17-12-14(20)24-13(19)11(23-12)15(26)25-16(21)22-8-2-1-3-9-4-6-10(18)7-5-9;/h4-7H,1-3,8,18H2,(H4,19,20,24)(H3,21,22,25,26);1H
InChIKeyBWBPVOMYNLQKAR-UHFFFAOYSA-N
MW413.31 g/mol
LogP1.37
Rot. Bonds6

About 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride

3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride (PubChem CID 11690136) has the molecular formula C16H22Cl2N8O and a molecular weight of 413.31 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
PubChem CID11690136
Molecular FormulaC16H22Cl2N8O
Molecular Weight413.31 g/mol
Exact Mass412.13
IUPAC Name3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\CCCCc1ccc(N)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C16H21ClN8O.ClH/c17-12-14(20)24-13(19)11(23-12)15(26)25-16(21)22-8-2-1-3-9-4-6-10(18)7-5-9;/h4-7H,1-3,8,18H2,(H4,19,20,24)(H3,21,22,25,26);1H
InChIKeyBWBPVOMYNLQKAR-UHFFFAOYSA-N
XLogP1.37
TPSA171.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride (CID 11690136) is 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride is Cl.N/C(=N\CCCCc1ccc(N)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride?
The InChIKey is BWBPVOMYNLQKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN8O.ClH/c17-12-14(20)24-13(19)11(23-12)15(26)25-16(21)22-8-2-1-3-9-4-6-10(18)7-5-9;/h4-7H,1-3,8,18H2,(H4,19,20,24)(H3,21,22,25,26);1H.
What are the key properties of 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride?
3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride has a molecular weight of 413.31 g/mol, XLogP of 1.37, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 11690136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).