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

C20H29N7O3 — CID 46881272

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide
SMILESCc1ccc(CCNc2ncc(C)n(CC(=O)N(C)CCON=C(N)N)c2=O)cc1
InChIInChI=1S/C20H29N7O3/c1-14-4-6-16(7-5-14)8-9-23-18-19(29)27(15(2)12-24-18)13-17(28)26(3)10-11-30-25-20(21)22/h4-7,12H,8-11,13H2,1-3H3,(H,23,24)(H4,21,22,25)
InChIKeyRUCPEMFADVGJDZ-UHFFFAOYSA-N
MW415.50 g/mol
LogP0.18
Rot. Bonds10

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

N-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide (PubChem CID 46881272) has the molecular formula C20H29N7O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide
PubChem CID46881272
Molecular FormulaC20H29N7O3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide
SMILESCc1ccc(CCNc2ncc(C)n(CC(=O)N(C)CCON=C(N)N)c2=O)cc1
InChIInChI=1S/C20H29N7O3/c1-14-4-6-16(7-5-14)8-9-23-18-19(29)27(15(2)12-24-18)13-17(28)26(3)10-11-30-25-20(21)22/h4-7,12H,8-11,13H2,1-3H3,(H,23,24)(H4,21,22,25)
InChIKeyRUCPEMFADVGJDZ-UHFFFAOYSA-N
XLogP0.18
TPSA140.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 50.18
H-Bond Donors ≤ 53
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]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide (CID 46881272) is N-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide is Cc1ccc(CCNc2ncc(C)n(CC(=O)N(C)CCON=C(N)N)c2=O)cc1.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
The InChIKey is RUCPEMFADVGJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3/c1-14-4-6-16(7-5-14)8-9-23-18-19(29)27(15(2)12-24-18)13-17(28)26(3)10-11-30-25-20(21)22/h4-7,12H,8-11,13H2,1-3H3,(H,23,24)(H4,21,22,25).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
N-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide has a molecular weight of 415.50 g/mol, XLogP of 0.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 46881272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).