4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide

C25H38N4O4 — CID 90753596

IUPAC4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(/C(N)=N/C(=O)C3CCC3)CC2)ccc1C(=O)NC(C)CO
InChIInChI=1S/C25H38N4O4/c1-17-15-21(8-9-22(17)24(32)27-18(2)16-30)33-14-4-5-19-10-12-29(13-11-19)25(26)28-23(31)20-6-3-7-20/h8-9,15,18-20,30H,3-7,10-14,16H2,1-2H3,(H,27,32)(H2,26,28,31)
InChIKeySICNILCNUNLWJZ-UHFFFAOYSA-N
MW458.60 g/mol
LogP2.62
Rot. Bonds9

About 4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide

4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide (PubChem CID 90753596) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
PubChem CID90753596
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(/C(N)=N/C(=O)C3CCC3)CC2)ccc1C(=O)NC(C)CO
InChIInChI=1S/C25H38N4O4/c1-17-15-21(8-9-22(17)24(32)27-18(2)16-30)33-14-4-5-19-10-12-29(13-11-19)25(26)28-23(31)20-6-3-7-20/h8-9,15,18-20,30H,3-7,10-14,16H2,1-2H3,(H,27,32)(H2,26,28,31)
InChIKeySICNILCNUNLWJZ-UHFFFAOYSA-N
XLogP2.62
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.62
H-Bond Donors ≤ 53
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

4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 24989778
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-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 76731075
4-[3-[1-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 58354807
4-[3-[1-[5-[[ethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 58354902
N-(1-hydroxypropan-2-yl)-2-methyl-4-[3-[1-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]benzamide
CID 76731101
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]benzamide
CID 58354849
4-[3-[1-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 58354776
N-(1,3-dihydroxypropan-2-yl)-2-methyl-4-(3-piperidin-4-ylpropoxy)benzamide
CID 70666352
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
N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 67319674
N-[(2R)-4-aminobutan-2-yl]-4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 58354858

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide?
The IUPAC name of 4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide (CID 90753596) is 4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide.
What is the SMILES notation for 4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide?
The canonical SMILES for 4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide is Cc1cc(OCCCC2CCN(/C(N)=N/C(=O)C3CCC3)CC2)ccc1C(=O)NC(C)CO.
What is the InChIKey of 4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide?
The InChIKey is SICNILCNUNLWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-17-15-21(8-9-22(17)24(32)27-18(2)16-30)33-14-4-5-19-10-12-29(13-11-19)25(26)28-23(31)20-6-3-7-20/h8-9,15,18-20,30H,3-7,10-14,16H2,1-2H3,(H,27,32)(H2,26,28,31).
What are the key properties of 4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide?
4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide has a molecular weight of 458.60 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 90753596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).