(E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide

C23H37BrN4O2S — CID 142904669

IUPAC(E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide
SMILESCCCCN(CC)CC/N=C(\N)NC(=O)/C(C)=C(\CCc1cc(Br)ccc1OC)SC
InChIInChI=1S/C23H37BrN4O2S/c1-6-8-14-28(7-2)15-13-26-23(25)27-22(29)17(3)21(31-5)12-9-18-16-19(24)10-11-20(18)30-4/h10-11,16H,6-9,12-15H2,1-5H3,(H3,25,26,27,29)/b21-17+
InChIKeyDSIYVNPVMXVOMB-HEHNFIMWSA-N
MW513.55 g/mol
LogP4.58
Rot. Bonds13

About (E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide

(E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide (PubChem CID 142904669) has the molecular formula C23H37BrN4O2S and a molecular weight of 513.55 g/mol. Its IUPAC name is (E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide.

Molecular Properties

Compound Name(E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide
PubChem CID142904669
Molecular FormulaC23H37BrN4O2S
Molecular Weight513.55 g/mol
Exact Mass512.18
IUPAC Name(E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide
SMILESCCCCN(CC)CC/N=C(\N)NC(=O)/C(C)=C(\CCc1cc(Br)ccc1OC)SC
InChIInChI=1S/C23H37BrN4O2S/c1-6-8-14-28(7-2)15-13-26-23(25)27-22(29)17(3)21(31-5)12-9-18-16-19(24)10-11-20(18)30-4/h10-11,16H,6-9,12-15H2,1-5H3,(H3,25,26,27,29)/b21-17+
InChIKeyDSIYVNPVMXVOMB-HEHNFIMWSA-N
XLogP4.58
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide?
The IUPAC name of (E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide (CID 142904669) is (E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide.
What is the SMILES notation for (E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide?
The canonical SMILES for (E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide is CCCCN(CC)CC/N=C(\N)NC(=O)/C(C)=C(\CCc1cc(Br)ccc1OC)SC.
What is the InChIKey of (E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide?
The InChIKey is DSIYVNPVMXVOMB-HEHNFIMWSA-N. The full InChI is InChI=1S/C23H37BrN4O2S/c1-6-8-14-28(7-2)15-13-26-23(25)27-22(29)17(3)21(31-5)12-9-18-16-19(24)10-11-20(18)30-4/h10-11,16H,6-9,12-15H2,1-5H3,(H3,25,26,27,29)/b21-17+.
What are the key properties of (E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide?
(E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide has a molecular weight of 513.55 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(5-bromo-2-methoxyphenyl)-N-[N'-[2-[butyl(ethyl)amino]ethyl]carbamimidoyl]-2-methyl-3-methylsulfanylpent-2-enamide is sourced from PubChem (CID 142904669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).