[3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

C20H23FN6O3 — CID 146028278

IUPAC[3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(=O)c1ccc(N2CCN(c3cccc(COC(=O)N=C(N)N)c3F)CC2)cc1
InChIInChI=1S/C20H23FN6O3/c21-17-14(12-30-20(29)25-19(23)24)2-1-3-16(17)27-10-8-26(9-11-27)15-6-4-13(5-7-15)18(22)28/h1-7H,8-12H2,(H2,22,28)(H4,23,24,25,29)
InChIKeyMZVXYZSKQNMSRB-UHFFFAOYSA-N
MW414.44 g/mol
LogP1.16
Rot. Bonds5

About [3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

[3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028278) has the molecular formula C20H23FN6O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is [3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028278
Molecular FormulaC20H23FN6O3
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name[3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(=O)c1ccc(N2CCN(c3cccc(COC(=O)N=C(N)N)c3F)CC2)cc1
InChIInChI=1S/C20H23FN6O3/c21-17-14(12-30-20(29)25-19(23)24)2-1-3-16(17)27-10-8-26(9-11-27)15-6-4-13(5-7-15)18(22)28/h1-7H,8-12H2,(H2,22,28)(H4,23,24,25,29)
InChIKeyMZVXYZSKQNMSRB-UHFFFAOYSA-N
XLogP1.16
TPSA140.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.16
H-Bond Donors ≤ 53
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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Related Compounds

[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 66546394
[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132597
5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid
CID 118132722
[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028328
[2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 129046018
[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132756
[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073
3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid
CID 129046049
[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028341
[3-(4-benzoylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159200848
[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028327
[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147394998

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (CID 146028278) is [3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is NC(=O)c1ccc(N2CCN(c3cccc(COC(=O)N=C(N)N)c3F)CC2)cc1.
What is the InChIKey of [3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is MZVXYZSKQNMSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3/c21-17-14(12-30-20(29)25-19(23)24)2-1-3-16(17)27-10-8-26(9-11-27)15-6-4-13(5-7-15)18(22)28/h1-7H,8-12H2,(H2,22,28)(H4,23,24,25,29).
What are the key properties of [3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
[3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 414.44 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).