2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide

C26H41N5O3 — CID 143923688

IUPAC2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(OCCCC2CC/N=C\NO/C(C3CCCN3C)=N\CC2)cc1C
InChIInChI=1S/C26H41N5O3/c1-4-13-28-25(32)23-10-9-22(18-20(23)2)33-17-6-7-21-11-14-27-19-30-34-26(29-15-12-21)24-8-5-16-31(24)3/h9-10,18-19,21,24H,4-8,11-17H2,1-3H3,(H,27,30)(H,28,32)/b29-26-
InChIKeyBCNIBUMYTLUCPM-WCTVFOPTSA-N
MW471.65 g/mol
LogP3.75
Rot. Bonds9

About 2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide

2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide (PubChem CID 143923688) has the molecular formula C26H41N5O3 and a molecular weight of 471.65 g/mol. Its IUPAC name is 2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide.

Molecular Properties

Compound Name2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide
PubChem CID143923688
Molecular FormulaC26H41N5O3
Molecular Weight471.65 g/mol
Exact Mass471.32
IUPAC Name2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(OCCCC2CC/N=C\NO/C(C3CCCN3C)=N\CC2)cc1C
InChIInChI=1S/C26H41N5O3/c1-4-13-28-25(32)23-10-9-22(18-20(23)2)33-17-6-7-21-11-14-27-19-30-34-26(29-15-12-21)24-8-5-16-31(24)3/h9-10,18-19,21,24H,4-8,11-17H2,1-3H3,(H,27,30)(H,28,32)/b29-26-
InChIKeyBCNIBUMYTLUCPM-WCTVFOPTSA-N
XLogP3.75
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
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-[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-cyclobutyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]propoxy]-N-(3-hydroxy-2-oxopropyl)-2-methylbenzamide
CID 91317689
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
N-cyclopentyl-4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 58354841
N-(1,3-dihydroxypropan-2-yl)-2-methyl-4-(3-piperidin-4-ylpropoxy)benzamide
CID 70666352
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 44610271
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66983171
5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-N-propyl-1H-indole-2-carboxamide
CID 69282619
N-(3-amino-2-hydroxypropyl)-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 67319567
4-(2-cyclobutylethoxy)-2-methylbenzoic acid
CID 106200438

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide?
The IUPAC name of 2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide (CID 143923688) is 2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide.
What is the SMILES notation for 2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide?
The canonical SMILES for 2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide is CCCNC(=O)c1ccc(OCCCC2CC/N=C\NO/C(C3CCCN3C)=N\CC2)cc1C.
What is the InChIKey of 2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide?
The InChIKey is BCNIBUMYTLUCPM-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H41N5O3/c1-4-13-28-25(32)23-10-9-22(18-20(23)2)33-17-6-7-21-11-14-27-19-30-34-26(29-15-12-21)24-8-5-16-31(24)3/h9-10,18-19,21,24H,4-8,11-17H2,1-3H3,(H,27,30)(H,28,32)/b29-26-.
What are the key properties of 2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide?
2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide has a molecular weight of 471.65 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[11-(1-methylpyrrolidin-2-yl)-1-oxa-2,4,10-triazacycloundeca-3,10-dien-7-yl]propoxy]-N-propylbenzamide is sourced from PubChem (CID 143923688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).