N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide

C19H21F2N5O2 — CID 123435976

IUPACN-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCCOCC/N=C(\NC(=O)c1ccc(F)c(F)c1)NC1NNc2ccccc21
InChIInChI=1S/C19H21F2N5O2/c1-2-28-10-9-22-19(23-17-13-5-3-4-6-16(13)25-26-17)24-18(27)12-7-8-14(20)15(21)11-12/h3-8,11,17,25-26H,2,9-10H2,1H3,(H2,22,23,24,27)
InChIKeyVRXXYTWFIGPPTA-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.31
Rot. Bonds6

About N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide

N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 123435976) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
PubChem CID123435976
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC NameN-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCCOCC/N=C(\NC(=O)c1ccc(F)c(F)c1)NC1NNc2ccccc21
InChIInChI=1S/C19H21F2N5O2/c1-2-28-10-9-22-19(23-17-13-5-3-4-6-16(13)25-26-17)24-18(27)12-7-8-14(20)15(21)11-12/h3-8,11,17,25-26H,2,9-10H2,1H3,(H2,22,23,24,27)
InChIKeyVRXXYTWFIGPPTA-UHFFFAOYSA-N
XLogP2.31
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[N'-(2-ethoxyethyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375538
N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123835166
N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111894358
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67966843
N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide
CID 163865027
N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375761
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate
CID 153035985
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67967023
ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate
CID 160599587
ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate
CID 118472993

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide (CID 123435976) is N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide is CCOCC/N=C(\NC(=O)c1ccc(F)c(F)c1)NC1NNc2ccccc21.
What is the InChIKey of N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is VRXXYTWFIGPPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-2-28-10-9-22-19(23-17-13-5-3-4-6-16(13)25-26-17)24-18(27)12-7-8-14(20)15(21)11-12/h3-8,11,17,25-26H,2,9-10H2,1H3,(H2,22,23,24,27).
What are the key properties of N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide?
N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 389.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 123435976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).