[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate

C22H27FN6O2 — CID 134557053

IUPAC[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate
SMILESCCC(=NN=C1CCc2ccc(F)cc21)OCc1c(C)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C22H27FN6O2/c1-4-21(27-26-19-11-9-15-8-10-16(23)12-17(15)19)31-13-18-14(2)6-5-7-20(18)29(25)22(30)28(3)24/h5-8,10,12H,4,9,11,13,24-25H2,1-3H3
InChIKeyPWSWNAYOSXFWQS-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.42
Rot. Bonds5

About [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate

[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate (PubChem CID 134557053) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate.

Molecular Properties

Compound Name[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate
PubChem CID134557053
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate
SMILESCCC(=NN=C1CCc2ccc(F)cc21)OCc1c(C)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C22H27FN6O2/c1-4-21(27-26-19-11-9-15-8-10-16(23)12-17(15)19)31-13-18-14(2)6-5-7-20(18)29(25)22(30)28(3)24/h5-8,10,12H,4,9,11,13,24-25H2,1-3H3
InChIKeyPWSWNAYOSXFWQS-UHFFFAOYSA-N
XLogP3.42
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate?
The IUPAC name of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate (CID 134557053) is [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate.
What is the SMILES notation for [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate?
The canonical SMILES for [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate is CCC(=NN=C1CCc2ccc(F)cc21)OCc1c(C)cccc1N(N)C(=O)N(C)N.
What is the InChIKey of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate?
The InChIKey is PWSWNAYOSXFWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-4-21(27-26-19-11-9-15-8-10-16(23)12-17(15)19)31-13-18-14(2)6-5-7-20(18)29(25)22(30)28(3)24/h5-8,10,12H,4,9,11,13,24-25H2,1-3H3.
What are the key properties of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate?
[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate has a molecular weight of 426.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(6-fluoro-2,3-dihydroinden-1-ylidene)propanehydrazonate is sourced from PubChem (CID 134557053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).