N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide

C24H27ClN6O3 — CID 10961900

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCO)c2=O)cc1
InChIInChI=1S/C24H27ClN6O3/c25-21-20(17-6-2-1-3-7-17)31(24(34)23(30-21)28-12-4-5-13-32)15-19(33)29-14-16-8-10-18(11-9-16)22(26)27/h1-3,6-11,32H,4-5,12-15H2,(H3,26,27)(H,28,30)(H,29,33)
InChIKeyOFFAMKJIIYJPIN-UHFFFAOYSA-N
MW482.97 g/mol
LogP2.35
Rot. Bonds11

About N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (PubChem CID 10961900) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
PubChem CID10961900
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCO)c2=O)cc1
InChIInChI=1S/C24H27ClN6O3/c25-21-20(17-6-2-1-3-7-17)31(24(34)23(30-21)28-12-4-5-13-32)15-19(33)29-14-16-8-10-18(11-9-16)22(26)27/h1-3,6-11,32H,4-5,12-15H2,(H3,26,27)(H,28,30)(H,29,33)
InChIKeyOFFAMKJIIYJPIN-UHFFFAOYSA-N
XLogP2.35
TPSA146.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (CID 10961900) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCO)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The InChIKey is OFFAMKJIIYJPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c25-21-20(17-6-2-1-3-7-17)31(24(34)23(30-21)28-12-4-5-13-32)15-19(33)29-14-16-8-10-18(11-9-16)22(26)27/h1-3,6-11,32H,4-5,12-15H2,(H3,26,27)(H,28,30)(H,29,33).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide has a molecular weight of 482.97 g/mol, XLogP of 2.35, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(4-hydroxybutylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is sourced from PubChem (CID 10961900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).