N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide

C29H29ClN6O3 — CID 11092809

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILESCOC1=CC=C(C=C1)C2=C(N=C(C(=O)N2CC(=O)NCC3=CC=C(C=C3)C(=N)N)NCCC4=CC=CC=C4)Cl
InChIInChI=1S/C29H29ClN6O3/c1-39-23-13-11-21(12-14-23)25-26(30)35-28(33-16-15-19-5-3-2-4-6-19)29(38)36(25)18-24(37)34-17-20-7-9-22(10-8-20)27(31)32/h2-14H,15-18H2,1H3,(H3,31,32)(H,33,35)(H,34,37)
InChIKeyFECOGPWHXYISPT-UHFFFAOYSA-N
MW545.00 g/mol
LogP3.50
Rot. Bonds11

About N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide (PubChem CID 11092809) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
PubChem CID11092809
Molecular FormulaC29H29ClN6O3
Molecular Weight545.00 g/mol
Exact Mass544.20
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILESCOC1=CC=C(C=C1)C2=C(N=C(C(=O)N2CC(=O)NCC3=CC=C(C=C3)C(=N)N)NCCC4=CC=CC=C4)Cl
InChIInChI=1S/C29H29ClN6O3/c1-39-23-13-11-21(12-14-23)25-26(30)35-28(33-16-15-19-5-3-2-4-6-19)29(38)36(25)18-24(37)34-17-20-7-9-22(10-8-20)27(31)32/h2-14H,15-18H2,1H3,(H3,31,32)(H,33,35)(H,34,37)
InChIKeyFECOGPWHXYISPT-UHFFFAOYSA-N
XLogP3.50
TPSA133.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity931

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.00
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(3-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 11731292
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(2-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 11103558
US11028066, Example 52
CID 118610143
US11028066, Example 88
CID 118610171
US11028066, Example 55
CID 129115563
US11028066, Example 11
CID 118610154
US11028066, Example 30
CID 118614547
US11028066, Example 31
CID 129115526
US11028066, Example 32
CID 129115559
H-D-hTyr(Me)-Ala-NHBn(4-amidino)
CID 147243590
(4r,5r)-2-(4-Methoxyphenyl)-4,5-diphenyl-imidazoline
CID 14939098
2-[(4E)-5-oxo-2-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-1-yl]acetamide
CID 5715023

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide (CID 11092809) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(4-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide is COC1=CC=C(C=C1)C2=C(N=C(C(=O)N2CC(=O)NCC3=CC=C(C=C3)C(=N)N)NCCC4=CC=CC=C4)Cl.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide?
The InChIKey is FECOGPWHXYISPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-39-23-13-11-21(12-14-23)25-26(30)35-28(33-16-15-19-5-3-2-4-6-19)29(38)36(25)18-24(37)34-17-20-7-9-22(10-8-20)27(31)32/h2-14H,15-18H2,1H3,(H3,31,32)(H,33,35)(H,34,37).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide has a molecular weight of 545.00 g/mol, XLogP of 3.50, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide is sourced from PubChem (CID 11092809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).