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

C24H28ClN7O2 — CID 10885334

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCN(C)C)c2=O)cc1
InChIInChI=1S/C24H28ClN7O2/c1-31(2)13-12-28-23-24(34)32(20(21(25)30-23)17-6-4-3-5-7-17)15-19(33)29-14-16-8-10-18(11-9-16)22(26)27/h3-11H,12-15H2,1-2H3,(H3,26,27)(H,28,30)(H,29,33)
InChIKeyWQIHEHKDRLQNNL-UHFFFAOYSA-N
MW481.99 g/mol
LogP2.14
Rot. Bonds10

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

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide (PubChem CID 10885334) has the molecular formula C24H28ClN7O2 and a molecular weight of 481.99 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
PubChem CID10885334
Molecular FormulaC24H28ClN7O2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCN(C)C)c2=O)cc1
InChIInChI=1S/C24H28ClN7O2/c1-31(2)13-12-28-23-24(34)32(20(21(25)30-23)17-6-4-3-5-7-17)15-19(33)29-14-16-8-10-18(11-9-16)22(26)27/h3-11H,12-15H2,1-2H3,(H3,26,27)(H,28,30)(H,29,33)
InChIKeyWQIHEHKDRLQNNL-UHFFFAOYSA-N
XLogP2.14
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide (CID 10885334) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCN(C)C)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The InChIKey is WQIHEHKDRLQNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O2/c1-31(2)13-12-28-23-24(34)32(20(21(25)30-23)17-6-4-3-5-7-17)15-19(33)29-14-16-8-10-18(11-9-16)22(26)27/h3-11H,12-15H2,1-2H3,(H3,26,27)(H,28,30)(H,29,33).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide has a molecular weight of 481.99 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 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-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide is sourced from PubChem (CID 10885334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).