1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium

C21H31FN3O4+ — CID 143923615

IUPAC1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium
SMILESCC(=[NH2+])NC(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)C)CC2)cc1F
InChIInChI=1S/C21H30FN3O4/c1-14(2)29-21(27)25-10-8-16(9-11-25)5-4-12-28-17-6-7-18(19(22)13-17)20(26)24-15(3)23/h6-7,13-14,16H,4-5,8-12H2,1-3H3,(H2,23,24,26)/p+1
InChIKeyGOKRMDYCOOZZBT-UHFFFAOYSA-O
MW408.49 g/mol
LogP2.15
Rot. Bonds7

About 1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium

1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium (PubChem CID 143923615) has the molecular formula C21H31FN3O4+ and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium.

Molecular Properties

Compound Name1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium
PubChem CID143923615
Molecular FormulaC21H31FN3O4+
Molecular Weight408.49 g/mol
Exact Mass408.23
IUPAC Name1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium
SMILESCC(=[NH2+])NC(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)C)CC2)cc1F
InChIInChI=1S/C21H30FN3O4/c1-14(2)29-21(27)25-10-8-16(9-11-25)5-4-12-28-17-6-7-18(19(22)13-17)20(26)24-15(3)23/h6-7,13-14,16H,4-5,8-12H2,1-3H3,(H2,23,24,26)/p+1
InChIKeyGOKRMDYCOOZZBT-UHFFFAOYSA-O
XLogP2.15
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 76684030
tert-butyl 4-[3-[4-(5-aminopentanoyl)-3-fluorophenoxy]propyl]piperidine-1-carboxylate
CID 153112175
ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 59233990
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
2-fluoro-N-(3-hydroxypropyl)-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 71080761
tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
CID 59234081
2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 142753228
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide
CID 77106748
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 142719267
[2-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71219283
ethane;propan-2-yl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 143188885
molecular hydrogen;propan-2-yl 4-[3-(3-fluoro-4-methylsulfinylanilino)propyl]piperidine-1-carboxylate;hydrate
CID 143388183

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium?
The IUPAC name of 1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium (CID 143923615) is 1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium.
What is the SMILES notation for 1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium?
The canonical SMILES for 1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium is CC(=[NH2+])NC(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)C)CC2)cc1F.
What is the InChIKey of 1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium?
The InChIKey is GOKRMDYCOOZZBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30FN3O4/c1-14(2)29-21(27)25-10-8-16(9-11-25)5-4-12-28-17-6-7-18(19(22)13-17)20(26)24-15(3)23/h6-7,13-14,16H,4-5,8-12H2,1-3H3,(H2,23,24,26)/p+1.
What are the key properties of 1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium?
1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium has a molecular weight of 408.49 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-[3-(1-propan-2-yloxycarbonylpiperidin-4-yl)propoxy]benzoyl]amino]ethylideneazanium is sourced from PubChem (CID 143923615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).