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

C18H20ClFN6O2 — CID 146028299

IUPAC[2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCN(c3ccccc3Cl)CC2)c1F
InChIInChI=1S/C18H20ClFN6O2/c19-13-3-1-2-4-14(13)25-7-9-26(10-8-25)16-15(20)12(5-6-23-16)11-28-18(27)24-17(21)22/h1-6H,7-11H2,(H4,21,22,24,27)
InChIKeyFUXUAAPQXGQJQC-UHFFFAOYSA-N
MW406.85 g/mol
LogP2.11
Rot. Bonds4

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

[2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028299) has the molecular formula C18H20ClFN6O2 and a molecular weight of 406.85 g/mol. Its IUPAC name is [2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028299
Molecular FormulaC18H20ClFN6O2
Molecular Weight406.85 g/mol
Exact Mass406.13
IUPAC Name[2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCN(c3ccccc3Cl)CC2)c1F
InChIInChI=1S/C18H20ClFN6O2/c19-13-3-1-2-4-14(13)25-7-9-26(10-8-25)16-15(20)12(5-6-23-16)11-28-18(27)24-17(21)22/h1-6H,7-11H2,(H4,21,22,24,27)
InChIKeyFUXUAAPQXGQJQC-UHFFFAOYSA-N
XLogP2.11
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.11
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 [2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028299) is [2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1ccnc(N2CCN(c3ccccc3Cl)CC2)c1F.
What is the InChIKey of [2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is FUXUAAPQXGQJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6O2/c19-13-3-1-2-4-14(13)25-7-9-26(10-8-25)16-15(20)12(5-6-23-16)11-28-18(27)24-17(21)22/h1-6H,7-11H2,(H4,21,22,24,27).
What are the key properties of [2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 406.85 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-chlorophenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).