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

C20H25FN6O2 — CID 146028330

IUPAC[2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCCc1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cc1
InChIInChI=1S/C20H25FN6O2/c1-2-14-3-5-16(6-4-14)26-9-11-27(12-10-26)18-17(21)15(7-8-24-18)13-29-20(28)25-19(22)23/h3-8H,2,9-13H2,1H3,(H4,22,23,25,28)
InChIKeyDTBXIASHPCKUHY-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.02
Rot. Bonds5

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

[2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028330) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028330
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name[2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCCc1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cc1
InChIInChI=1S/C20H25FN6O2/c1-2-14-3-5-16(6-4-14)26-9-11-27(12-10-26)18-17(21)15(7-8-24-18)13-29-20(28)25-19(22)23/h3-8H,2,9-13H2,1H3,(H4,22,23,25,28)
InChIKeyDTBXIASHPCKUHY-UHFFFAOYSA-N
XLogP2.02
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028330) is [2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is CCc1ccc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cc1.
What is the InChIKey of [2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is DTBXIASHPCKUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-2-14-3-5-16(6-4-14)26-9-11-27(12-10-26)18-17(21)15(7-8-24-18)13-29-20(28)25-19(22)23/h3-8H,2,9-13H2,1H3,(H4,22,23,25,28).
What are the key properties of [2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 400.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).