N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide

C21H21F4N3O2 — CID 57382816

IUPACN-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(=N\Cc1ccc(F)cc1F)NC1CCC(O)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F4N3O2/c22-14-3-1-13(18(24)10-14)11-26-21(27-15-4-6-16(29)7-5-15)28-20(30)12-2-8-17(23)19(25)9-12/h1-3,8-10,15-16,29H,4-7,11H2,(H2,26,27,28,30)
InChIKeyIDMQBDNJOSYNHG-UHFFFAOYSA-N
MW423.41 g/mol
LogP3.42
Rot. Bonds4

About N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide

N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 57382816) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
PubChem CID57382816
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC NameN-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(=N\Cc1ccc(F)cc1F)NC1CCC(O)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F4N3O2/c22-14-3-1-13(18(24)10-14)11-26-21(27-15-4-6-16(29)7-5-15)28-20(30)12-2-8-17(23)19(25)9-12/h1-3,8-10,15-16,29H,4-7,11H2,(H2,26,27,28,30)
InChIKeyIDMQBDNJOSYNHG-UHFFFAOYSA-N
XLogP3.42
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide 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

ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate
CID 160599587
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67966843
ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate
CID 153035985
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67967023
2-(2,5-difluorophenyl)-N-(4-hydroxycyclohexyl)acetamide
CID 111470021
ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 123498316
3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide
CID 118375562
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189999
N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375761
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111190364
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide
CID 118375785
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111190243

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide (CID 57382816) is N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide is O=C(N/C(=N\Cc1ccc(F)cc1F)NC1CCC(O)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is IDMQBDNJOSYNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2/c22-14-3-1-13(18(24)10-14)11-26-21(27-15-4-6-16(29)7-5-15)28-20(30)12-2-8-17(23)19(25)9-12/h1-3,8-10,15-16,29H,4-7,11H2,(H2,26,27,28,30).
What are the key properties of N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 423.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 57382816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).