4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide

C13H18ClN3O — CID 79187962

IUPAC4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CN(c2cc(Cl)ccc2C(N)=NO)CC1C
InChIInChI=1S/C13H18ClN3O/c1-8-6-17(7-9(8)2)12-5-10(14)3-4-11(12)13(15)16-18/h3-5,8-9,18H,6-7H2,1-2H3,(H2,15,16)
InChIKeyTVAHQDCFOMHMNZ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.53
Rot. Bonds2

About 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide

4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 79187962) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID79187962
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CN(c2cc(Cl)ccc2C(N)=NO)CC1C
InChIInChI=1S/C13H18ClN3O/c1-8-6-17(7-9(8)2)12-5-10(14)3-4-11(12)13(15)16-18/h3-5,8-9,18H,6-7H2,1-2H3,(H2,15,16)
InChIKeyTVAHQDCFOMHMNZ-UHFFFAOYSA-N
XLogP2.53
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.53
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N'-hydroxy-2-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678753
2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 79189095
5-chloro-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76944937
4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
CID 79166568
4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide
CID 114777065
4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 77000793
4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 77024630
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide
CID 79916493
4-chloro-N'-hydroxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzenecarboximidamide
CID 76984980
4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114903868
2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
CID 79177638
5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135908

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide (CID 79187962) is 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide is CC1CN(c2cc(Cl)ccc2C(N)=NO)CC1C.
What is the InChIKey of 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is TVAHQDCFOMHMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-8-6-17(7-9(8)2)12-5-10(14)3-4-11(12)13(15)16-18/h3-5,8-9,18H,6-7H2,1-2H3,(H2,15,16).
What are the key properties of 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 267.76 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 79187962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).