N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

C20H29N7O3 — CID 18671918

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILESCCc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1
InChIInChI=1S/C20H29N7O3/c1-3-15-4-6-16(7-5-15)8-9-24-18-19(29)27(14(2)12-25-18)13-17(28)23-10-11-30-26-20(21)22/h4-7,12H,3,8-11,13H2,1-2H3,(H,23,28)(H,24,25)(H4,21,22,26)
InChIKeyKZONBYHVLBPYJT-UHFFFAOYSA-N
MW415.50 g/mol
LogP0.09
Rot. Bonds11

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (PubChem CID 18671918) has the molecular formula C20H29N7O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
PubChem CID18671918
Molecular FormulaC20H29N7O3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILESCCc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1
InChIInChI=1S/C20H29N7O3/c1-3-15-4-6-16(7-5-15)8-9-24-18-19(29)27(14(2)12-25-18)13-17(28)23-10-11-30-26-20(21)22/h4-7,12H,3,8-11,13H2,1-2H3,(H,23,28)(H,24,25)(H4,21,22,26)
InChIKeyKZONBYHVLBPYJT-UHFFFAOYSA-N
XLogP0.09
TPSA149.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 50.09
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (CID 18671918) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is CCc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The InChIKey is KZONBYHVLBPYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3/c1-3-15-4-6-16(7-5-15)8-9-24-18-19(29)27(14(2)12-25-18)13-17(28)23-10-11-30-26-20(21)22/h4-7,12H,3,8-11,13H2,1-2H3,(H,23,28)(H,24,25)(H4,21,22,26).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide has a molecular weight of 415.50 g/mol, XLogP of 0.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 18671918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).