3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

C14H21ClN4O — CID 102666931

IUPAC3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)C1CCN(Cc2ccc(/C(N)=N/O)cc2Cl)C1
InChIInChI=1S/C14H21ClN4O/c1-18(2)12-5-6-19(9-12)8-11-4-3-10(7-13(11)15)14(16)17-20/h3-4,7,12,20H,5-6,8-9H2,1-2H3,(H2,16,17)
InChIKeyPAJVQGPXWBLYPO-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.57
Rot. Bonds4

About 3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 102666931) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID102666931
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)C1CCN(Cc2ccc(/C(N)=N/O)cc2Cl)C1
InChIInChI=1S/C14H21ClN4O/c1-18(2)12-5-6-19(9-12)8-11-4-3-10(7-13(11)15)14(16)17-20/h3-4,7,12,20H,5-6,8-9H2,1-2H3,(H2,16,17)
InChIKeyPAJVQGPXWBLYPO-UHFFFAOYSA-N
XLogP1.57
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.57
H-Bond Donors ≤ 52
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-[(4-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 102666939
3-chloro-N'-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102666772
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102666797
3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102667525
3-chloro-4-[(2,6-dimethylmorpholin-4-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666774
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 55158359
3-chloro-N'-hydroxy-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 102666920
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
3-chloro-4-[(2,4-dimethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666917
3-chloro-N'-hydroxy-4-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 102666906
3-chloro-4-[(2,2-dimethylmorpholin-4-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666835
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994220

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (CID 102666931) is 3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is CN(C)C1CCN(Cc2ccc(/C(N)=N/O)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is PAJVQGPXWBLYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-18(2)12-5-6-19(9-12)8-11-4-3-10(7-13(11)15)14(16)17-20/h3-4,7,12,20H,5-6,8-9H2,1-2H3,(H2,16,17).
What are the key properties of 3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 296.80 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102666931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).