4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide

C26H40FN3O4 — CID 143923687

IUPAC4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide
SMILESC=C(O/N=C(\C)N1CCC(CCCOc2ccc(C(=O)NCCCO)c(C)c2)CC1)C(C)(C)F
InChIInChI=1S/C26H40FN3O4/c1-19-18-23(9-10-24(19)25(32)28-13-7-16-31)33-17-6-8-22-11-14-30(15-12-22)21(3)29-34-20(2)26(4,5)27/h9-10,18,22,31H,2,6-8,11-17H2,1,3-5H3,(H,28,32)/b29-21+
InChIKeyYXKJUQSCALENAW-XHLNEMQHSA-N
MW477.62 g/mol
LogP4.59
Rot. Bonds12

About 4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide

4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide (PubChem CID 143923687) has the molecular formula C26H40FN3O4 and a molecular weight of 477.62 g/mol. Its IUPAC name is 4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide
PubChem CID143923687
Molecular FormulaC26H40FN3O4
Molecular Weight477.62 g/mol
Exact Mass477.30
IUPAC Name4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide
SMILESC=C(O/N=C(\C)N1CCC(CCCOc2ccc(C(=O)NCCCO)c(C)c2)CC1)C(C)(C)F
InChIInChI=1S/C26H40FN3O4/c1-19-18-23(9-10-24(19)25(32)28-13-7-16-31)33-17-6-8-22-11-14-30(15-12-22)21(3)29-34-20(2)26(4,5)27/h9-10,18,22,31H,2,6-8,11-17H2,1,3-5H3,(H,28,32)/b29-21+
InChIKeyYXKJUQSCALENAW-XHLNEMQHSA-N
XLogP4.59
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide
CID 143923743
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 143923746
4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 58354862
N-(1-amino-2,2-dimethylpropylidene)-4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
CID 90866204
4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 89109473
4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 90753596
4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2,3-dihydroxypropyl)-2-methylbenzamide
CID 67319131
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
N-cyclopentyl-4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 58354841
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66983171
N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
CID 143923624
4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 76731075

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide?
The IUPAC name of 4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide (CID 143923687) is 4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide.
What is the SMILES notation for 4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide?
The canonical SMILES for 4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide is C=C(O/N=C(\C)N1CCC(CCCOc2ccc(C(=O)NCCCO)c(C)c2)CC1)C(C)(C)F.
What is the InChIKey of 4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide?
The InChIKey is YXKJUQSCALENAW-XHLNEMQHSA-N. The full InChI is InChI=1S/C26H40FN3O4/c1-19-18-23(9-10-24(19)25(32)28-13-7-16-31)33-17-6-8-22-11-14-30(15-12-22)21(3)29-34-20(2)26(4,5)27/h9-10,18,22,31H,2,6-8,11-17H2,1,3-5H3,(H,28,32)/b29-21+.
What are the key properties of 4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide?
4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide has a molecular weight of 477.62 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(E)-N-(3-fluoro-3-methylbut-1-en-2-yl)oxy-C-methylcarbonimidoyl]piperidin-4-yl]propoxy]-N-(3-hydroxypropyl)-2-methylbenzamide is sourced from PubChem (CID 143923687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).