N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide

C21H33FN4O2 — CID 111398263

IUPACN-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESC/N=C(\NCCCOC1CCCCC1)NCCNC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C21H33FN4O2/c1-16-9-10-17(15-19(16)22)20(27)24-12-13-26-21(23-2)25-11-6-14-28-18-7-4-3-5-8-18/h9-10,15,18H,3-8,11-14H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyAKBVPRUEVFRSDT-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.77
Rot. Bonds9

About N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 111398263) has the molecular formula C21H33FN4O2 and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID111398263
Molecular FormulaC21H33FN4O2
Molecular Weight392.52 g/mol
Exact Mass392.26
IUPAC NameN-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESC/N=C(\NCCCOC1CCCCC1)NCCNC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C21H33FN4O2/c1-16-9-10-17(15-19(16)22)20(27)24-12-13-26-21(23-2)25-11-6-14-28-18-7-4-3-5-8-18/h9-10,15,18H,3-8,11-14H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyAKBVPRUEVFRSDT-UHFFFAOYSA-N
XLogP2.77
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-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

N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111945533
4-amino-N-(3-cyclohexyloxypropyl)-3-fluorobenzamide
CID 63188539
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111648232
N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111575884
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111648231
N-(3-cyclohexyloxypropyl)-4-fluorobenzamide
CID 60668652
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979349
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111138526
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111787025
3-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632441
N-(3-cyclohexyloxypropyl)-2-fluoro-3-methylbenzamide
CID 80710683

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 111398263) is N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide is C/N=C(\NCCCOC1CCCCC1)NCCNC(=O)c1ccc(C)c(F)c1.
What is the InChIKey of N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is AKBVPRUEVFRSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O2/c1-16-9-10-17(15-19(16)22)20(27)24-12-13-26-21(23-2)25-11-6-14-28-18-7-4-3-5-8-18/h9-10,15,18H,3-8,11-14H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 392.52 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 111398263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).