3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide

C14H21ClN4O — CID 106019409

IUPAC3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide
SMILESCN1CCCC1CNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H21ClN4O/c1-19-6-2-3-12(19)9-17-8-11-5-4-10(7-13(11)15)14(16)18-20/h4-5,7,12,17,20H,2-3,6,8-9H2,1H3,(H2,16,18)
InChIKeyKMIGXJCKUSDXNF-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.62
Rot. Bonds5

About 3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide (PubChem CID 106019409) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide
PubChem CID106019409
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide
SMILESCN1CCCC1CNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H21ClN4O/c1-19-6-2-3-12(19)9-17-8-11-5-4-10(7-13(11)15)14(16)18-20/h4-5,7,12,17,20H,2-3,6,8-9H2,1H3,(H2,16,18)
InChIKeyKMIGXJCKUSDXNF-UHFFFAOYSA-N
XLogP1.62
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-chloro-N'-hydroxy-4-[[(2-methylcyclopentyl)methylamino]methyl]benzenecarboximidamide
CID 107418885
N-[(2-chloro-4-methylphenyl)methyl]-1-(1-methylpiperidin-2-yl)methanamine
CID 106862534
3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667217
3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 102667377
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
3-chloro-N'-hydroxy-4-[(4-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 102666939
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667180
3-chloro-N'-hydroxy-4-[(2-morpholin-4-ylethylamino)methyl]benzenecarboximidamide
CID 102667040
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[[(2-methylcyclopentyl)amino]methyl]benzenecarboximidamide
CID 102667145
3-chloro-N'-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102666772
4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol
CID 113357812

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide (CID 106019409) is 3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide is CN1CCCC1CNCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is KMIGXJCKUSDXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-19-6-2-3-12(19)9-17-8-11-5-4-10(7-13(11)15)14(16)18-20/h4-5,7,12,17,20H,2-3,6,8-9H2,1H3,(H2,16,18).
What are the key properties of 3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 296.80 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106019409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).