[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

C19H23FN6O2 — CID 146028328

IUPAC[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCc1ccccc1N1CCN(c2nccc(COC(=O)N=C(N)N)c2F)CC1
InChIInChI=1S/C19H23FN6O2/c1-13-4-2-3-5-15(13)25-8-10-26(11-9-25)17-16(20)14(6-7-23-17)12-28-19(27)24-18(21)22/h2-7H,8-12H2,1H3,(H4,21,22,24,27)
InChIKeyWZIIPDQYFHSJKN-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.77
Rot. Bonds4

About [3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028328) has the molecular formula C19H23FN6O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is [3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028328
Molecular FormulaC19H23FN6O2
Molecular Weight386.43 g/mol
Exact Mass386.19
IUPAC Name[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCc1ccccc1N1CCN(c2nccc(COC(=O)N=C(N)N)c2F)CC1
InChIInChI=1S/C19H23FN6O2/c1-13-4-2-3-5-15(13)25-8-10-26(11-9-25)17-16(20)14(6-7-23-17)12-28-19(27)24-18(21)22/h2-7H,8-12H2,1H3,(H4,21,22,24,27)
InChIKeyWZIIPDQYFHSJKN-UHFFFAOYSA-N
XLogP1.77
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028328) is [3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is Cc1ccccc1N1CCN(c2nccc(COC(=O)N=C(N)N)c2F)CC1.
What is the InChIKey of [3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is WZIIPDQYFHSJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O2/c1-13-4-2-3-5-15(13)25-8-10-26(11-9-25)17-16(20)14(6-7-23-17)12-28-19(27)24-18(21)22/h2-7H,8-12H2,1H3,(H4,21,22,24,27).
What are the key properties of [3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 386.43 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).