3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride

C20H32Cl3N11O3 — CID 159734417

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCCN1CCC(OCC(=O)Nc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H30ClN11O3.2ClH/c21-15-17(23)30-16(22)14(29-15)18(34)31-19(24)25-5-1-2-8-32-9-3-12(4-10-32)35-11-13(33)28-20-26-6-7-27-20;;/h6-7,12H,1-5,8-11H2,(H4,22,23,30)(H3,24,25,31,34)(H2,26,27,28,33);2*1H
InChIKeyOCGAPSYIGHFYRY-UHFFFAOYSA-N
MW580.91 g/mol
LogP0.81
Rot. Bonds10

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride (PubChem CID 159734417) has the molecular formula C20H32Cl3N11O3 and a molecular weight of 580.91 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
PubChem CID159734417
Molecular FormulaC20H32Cl3N11O3
Molecular Weight580.91 g/mol
Exact Mass579.18
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCCN1CCC(OCC(=O)Nc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H30ClN11O3.2ClH/c21-15-17(23)30-16(22)14(29-15)18(34)31-19(24)25-5-1-2-8-32-9-3-12(4-10-32)35-11-13(33)28-20-26-6-7-27-20;;/h6-7,12H,1-5,8-11H2,(H4,22,23,30)(H3,24,25,31,34)(H2,26,27,28,33);2*1H
InChIKeyOCGAPSYIGHFYRY-UHFFFAOYSA-N
XLogP0.81
TPSA215.55 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.91
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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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Related Compounds

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CID 59718974
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CID 140526291
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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride (CID 159734417) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride is Cl.Cl.N/C(=N\CCCCN1CCC(OCC(=O)Nc2ncc[nH]2)CC1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
The InChIKey is OCGAPSYIGHFYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN11O3.2ClH/c21-15-17(23)30-16(22)14(29-15)18(34)31-19(24)25-5-1-2-8-32-9-3-12(4-10-32)35-11-13(33)28-20-26-6-7-27-20;;/h6-7,12H,1-5,8-11H2,(H4,22,23,30)(H3,24,25,31,34)(H2,26,27,28,33);2*1H.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride?
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride has a molecular weight of 580.91 g/mol, XLogP of 0.81, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 159734417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).