N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide

C20H24F2N4O3 — CID 111864678

IUPACN-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(OC)c1)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H24F2N4O3/c1-23-20(26-13-15-6-3-4-9-17(15)29-19(21)22)25-11-10-24-18(27)14-7-5-8-16(12-14)28-2/h3-9,12,19H,10-11,13H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyVVOWQIALADLUNX-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.39
Rot. Bonds9

About N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide

N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide (PubChem CID 111864678) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
PubChem CID111864678
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC NameN-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(OC)c1)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H24F2N4O3/c1-23-20(26-13-15-6-3-4-9-17(15)29-19(21)22)25-11-10-24-18(27)14-7-5-8-16(12-14)28-2/h3-9,12,19H,10-11,13H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyVVOWQIALADLUNX-UHFFFAOYSA-N
XLogP2.39
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.39
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-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide 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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111708549
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111880252
3-methoxy-N-[2-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111690449
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111865562
3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111878496
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111500660
3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005192
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111865561

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide (CID 111864678) is N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide is C/N=C(/NCCNC(=O)c1cccc(OC)c1)NCc1ccccc1OC(F)F.
What is the InChIKey of N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is VVOWQIALADLUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-23-20(26-13-15-6-3-4-9-17(15)29-19(21)22)25-11-10-24-18(27)14-7-5-8-16(12-14)28-2/h3-9,12,19H,10-11,13H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 406.43 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 111864678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).