[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate

C19H26N8O2 — CID 134556970

IUPAC[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate
SMILESCCC(=NN=C(C)c1cnccn1)OCc1c(C)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C19H26N8O2/c1-5-18(25-24-14(3)16-11-22-9-10-23-16)29-12-15-13(2)7-6-8-17(15)27(21)19(28)26(4)20/h6-11H,5,12,20-21H2,1-4H3
InChIKeyHULRURDQALNUDW-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.14
Rot. Bonds6

About [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate

[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate (PubChem CID 134556970) has the molecular formula C19H26N8O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate.

Molecular Properties

Compound Name[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate
PubChem CID134556970
Molecular FormulaC19H26N8O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate
SMILESCCC(=NN=C(C)c1cnccn1)OCc1c(C)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C19H26N8O2/c1-5-18(25-24-14(3)16-11-22-9-10-23-16)29-12-15-13(2)7-6-8-17(15)27(21)19(28)26(4)20/h6-11H,5,12,20-21H2,1-4H3
InChIKeyHULRURDQALNUDW-UHFFFAOYSA-N
XLogP2.14
TPSA135.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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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Related Compounds

[2-[amino(methyl)amino]-6-methylphenyl]methyl N-[1-(1-methylpyrazol-3-yl)ethylidene]propanehydrazonate
CID 134557294
[2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate
CID 145093650
1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea
CID 146632114
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-(1-pyrimidin-5-ylethylidene)propanehydrazonate
CID 153296970
1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane
CID 144597779
1,3-diamino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]phenyl]urea
CID 146649661
1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 146631760
1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 144830695
1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 155236372
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(1H-pyrazol-5-yl)ethylidene]propanehydrazonate
CID 153296920

Frequently Asked Questions

What is the IUPAC name of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate?
The IUPAC name of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate (CID 134556970) is [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate.
What is the SMILES notation for [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate?
The canonical SMILES for [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate is CCC(=NN=C(C)c1cnccn1)OCc1c(C)cccc1N(N)C(=O)N(C)N.
What is the InChIKey of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate?
The InChIKey is HULRURDQALNUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O2/c1-5-18(25-24-14(3)16-11-22-9-10-23-16)29-12-15-13(2)7-6-8-17(15)27(21)19(28)26(4)20/h6-11H,5,12,20-21H2,1-4H3.
What are the key properties of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate?
[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate has a molecular weight of 398.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate is sourced from PubChem (CID 134556970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).