N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide

C22H26ClF2N5O2 — CID 118376335

IUPACN-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCNC(CC(N=O)c1ccc(Cl)cc1)N/C(=N/CC(C)C)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H26ClF2N5O2/c1-13(2)12-27-22(29-21(31)15-6-9-17(24)18(25)10-15)28-20(26-3)11-19(30-32)14-4-7-16(23)8-5-14/h4-10,13,19-20,26H,11-12H2,1-3H3,(H2,27,28,29,31)
InChIKeyGSDFPSGPYFSMPF-UHFFFAOYSA-N
MW465.93 g/mol
LogP4.39
Rot. Bonds9

About N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide

N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 118376335) has the molecular formula C22H26ClF2N5O2 and a molecular weight of 465.93 g/mol. Its IUPAC name is N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
PubChem CID118376335
Molecular FormulaC22H26ClF2N5O2
Molecular Weight465.93 g/mol
Exact Mass465.17
IUPAC NameN-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCNC(CC(N=O)c1ccc(Cl)cc1)N/C(=N/CC(C)C)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H26ClF2N5O2/c1-13(2)12-27-22(29-21(31)15-6-9-17(24)18(25)10-15)28-20(26-3)11-19(30-32)14-4-7-16(23)8-5-14/h4-10,13,19-20,26H,11-12H2,1-3H3,(H2,27,28,29,31)
InChIKeyGSDFPSGPYFSMPF-UHFFFAOYSA-N
XLogP4.39
TPSA94.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide
CID 118376451
N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118376444
N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123620973
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123640479
N-[N-[(Z)-4-(4-chlorophenyl)-6-methylnon-5-en-2-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-methoxybenzamide
CID 129294157
N-(1-chloropropan-2-yl)-3,4-difluorobenzamide
CID 114299407
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
4-bromo-N-[1-(4-chlorophenyl)ethyl]-3-fluorobenzamide
CID 63524750
N-(1-cyano-3-methylbutyl)-3,4-difluorobenzamide
CID 82131693
N-(1-cyanoethyl)-3,4-difluorobenzamide
CID 61119063

Frequently Asked Questions

What is the IUPAC name of N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (CID 118376335) is N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is CNC(CC(N=O)c1ccc(Cl)cc1)N/C(=N/CC(C)C)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is GSDFPSGPYFSMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N5O2/c1-13(2)12-27-22(29-21(31)15-6-9-17(24)18(25)10-15)28-20(26-3)11-19(30-32)14-4-7-16(23)8-5-14/h4-10,13,19-20,26H,11-12H2,1-3H3,(H2,27,28,29,31).
What are the key properties of N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 465.93 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 118376335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).