N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide

C19H22ClFN4 — CID 123170886

IUPACN'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide
SMILESCNc1cc(CN2CCCC2)ccc1/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H22ClFN4/c1-23-18-10-13(12-25-8-2-3-9-25)4-6-15(18)19(22)24-14-5-7-17(21)16(20)11-14/h4-7,10-11,23H,2-3,8-9,12H2,1H3,(H2,22,24)
InChIKeyZDGACSCQOFBJTK-UHFFFAOYSA-N
MW360.86 g/mol
LogP4.15
Rot. Bonds5

About N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide

N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide (PubChem CID 123170886) has the molecular formula C19H22ClFN4 and a molecular weight of 360.86 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide
PubChem CID123170886
Molecular FormulaC19H22ClFN4
Molecular Weight360.86 g/mol
Exact Mass360.15
IUPAC NameN'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide
SMILESCNc1cc(CN2CCCC2)ccc1/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H22ClFN4/c1-23-18-10-13(12-25-8-2-3-9-25)4-6-15(18)19(22)24-14-5-7-17(21)16(20)11-14/h4-7,10-11,23H,2-3,8-9,12H2,1H3,(H2,22,24)
InChIKeyZDGACSCQOFBJTK-UHFFFAOYSA-N
XLogP4.15
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide
CID 89400079
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide
CID 103038018
N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide
CID 89334542
(4-chloro-2-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724364
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 103038149
1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 103041322
2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide
CID 46179602
(E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide
CID 87059857
2-fluoro-5-(pyrrolidin-1-ylmethyl)phenol
CID 117221584
N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342375
N'-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(methylamino)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]thiophene-2-carboximidamide
CID 136506223

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide (CID 123170886) is N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide is CNc1cc(CN2CCCC2)ccc1/C(N)=N/c1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide?
The InChIKey is ZDGACSCQOFBJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4/c1-23-18-10-13(12-25-8-2-3-9-25)4-6-15(18)19(22)24-14-5-7-17(21)16(20)11-14/h4-7,10-11,23H,2-3,8-9,12H2,1H3,(H2,22,24).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide?
N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide has a molecular weight of 360.86 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 123170886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).