N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide

C24H27ClN6O2 — CID 10972679

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(CC)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H27ClN6O2/c1-2-19-21(25)30-23(28-13-12-16-6-4-3-5-7-16)24(33)31(19)15-20(32)29-14-17-8-10-18(11-9-17)22(26)27/h3-11H,2,12-15H2,1H3,(H3,26,27)(H,28,30)(H,29,32)
InChIKeyIXWBIKWOTKPVPK-UHFFFAOYSA-N
MW466.97 g/mol
LogP2.71
Rot. Bonds10

About N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (PubChem CID 10972679) has the molecular formula C24H27ClN6O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
PubChem CID10972679
Molecular FormulaC24H27ClN6O2
Molecular Weight466.97 g/mol
Exact Mass466.19
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(CC)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H27ClN6O2/c1-2-19-21(25)30-23(28-13-12-16-6-4-3-5-7-16)24(33)31(19)15-20(32)29-14-17-8-10-18(11-9-17)22(26)27/h3-11H,2,12-15H2,1H3,(H3,26,27)(H,28,30)(H,29,32)
InChIKeyIXWBIKWOTKPVPK-UHFFFAOYSA-N
XLogP2.71
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (CID 10972679) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(CC)c(Cl)nc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The InChIKey is IXWBIKWOTKPVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c1-2-19-21(25)30-23(28-13-12-16-6-4-3-5-7-16)24(33)31(19)15-20(32)29-14-17-8-10-18(11-9-17)22(26)27/h3-11H,2,12-15H2,1H3,(H3,26,27)(H,28,30)(H,29,32).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide has a molecular weight of 466.97 g/mol, XLogP of 2.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-ethyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 10972679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).