N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide

C26H40FN5O3 — CID 143923746

IUPACN-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(/C(N)=N/C(=O)C(C)(C)F)CC2)ccc1C(=O)NCCC1CNC1
InChIInChI=1S/C26H40FN5O3/c1-18-15-21(6-7-22(18)23(33)30-11-8-20-16-29-17-20)35-14-4-5-19-9-12-32(13-10-19)25(28)31-24(34)26(2,3)27/h6-7,15,19-20,29H,4-5,8-14,16-17H2,1-3H3,(H,30,33)(H2,28,31,34)
InChIKeyJECAMDHWNGLIOO-UHFFFAOYSA-N
MW489.64 g/mol
LogP2.79
Rot. Bonds10

About N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide

N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide (PubChem CID 143923746) has the molecular formula C26H40FN5O3 and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide
PubChem CID143923746
Molecular FormulaC26H40FN5O3
Molecular Weight489.64 g/mol
Exact Mass489.31
IUPAC NameN-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(/C(N)=N/C(=O)C(C)(C)F)CC2)ccc1C(=O)NCCC1CNC1
InChIInChI=1S/C26H40FN5O3/c1-18-15-21(6-7-22(18)23(33)30-11-8-20-16-29-17-20)35-14-4-5-19-9-12-32(13-10-19)25(28)31-24(34)26(2,3)27/h6-7,15,19-20,29H,4-5,8-14,16-17H2,1-3H3,(H,30,33)(H2,28,31,34)
InChIKeyJECAMDHWNGLIOO-UHFFFAOYSA-N
XLogP2.79
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.79
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'}

Analyze N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 90753596
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-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 58354862
2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide
CID 143923743
N-(1,3-dihydroxypropan-2-yl)-2-methyl-4-(3-piperidin-4-ylpropoxy)benzamide
CID 70666352
4-[3-[1-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trienyl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 89109473
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 44610271
2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 143776645
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608063
N-(2,2-dimethylpropanimidoyl)-4-[3-[3-methyl-4-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
CID 143923624
N-cyclopentyl-4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 58354841

Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The IUPAC name of N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide (CID 143923746) is N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide.
What is the SMILES notation for N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The canonical SMILES for N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide is Cc1cc(OCCCC2CCN(/C(N)=N/C(=O)C(C)(C)F)CC2)ccc1C(=O)NCCC1CNC1.
What is the InChIKey of N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide?
The InChIKey is JECAMDHWNGLIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN5O3/c1-18-15-21(6-7-22(18)23(33)30-11-8-20-16-29-17-20)35-14-4-5-19-9-12-32(13-10-19)25(28)31-24(34)26(2,3)27/h6-7,15,19-20,29H,4-5,8-14,16-17H2,1-3H3,(H,30,33)(H2,28,31,34).
What are the key properties of N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide?
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide has a molecular weight of 489.64 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-[N'-(2-fluoro-2-methylpropanoyl)carbamimidoyl]piperidin-4-yl]propoxy]-2-methylbenzamide is sourced from PubChem (CID 143923746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).