3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide

C15H23ClN4O — CID 102667377

IUPAC3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
SMILESCC(CNCc1ccc(/C(N)=N/O)cc1Cl)N1CCCC1
InChIInChI=1S/C15H23ClN4O/c1-11(20-6-2-3-7-20)9-18-10-13-5-4-12(8-14(13)16)15(17)19-21/h4-5,8,11,18,21H,2-3,6-7,9-10H2,1H3,(H2,17,19)
InChIKeyGIAURBJFJZYOCM-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.01
Rot. Bonds6

About 3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide (PubChem CID 102667377) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
PubChem CID102667377
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
SMILESCC(CNCc1ccc(/C(N)=N/O)cc1Cl)N1CCCC1
InChIInChI=1S/C15H23ClN4O/c1-11(20-6-2-3-7-20)9-18-10-13-5-4-12(8-14(13)16)15(17)19-21/h4-5,8,11,18,21H,2-3,6-7,9-10H2,1H3,(H2,17,19)
InChIKeyGIAURBJFJZYOCM-UHFFFAOYSA-N
XLogP2.01
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.01
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

N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 114483025
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide
CID 102667469
3-chloro-4-[(2-ethoxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667458
N'-hydroxy-2-[(2-piperidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 77031315
3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide
CID 106019409
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102666797
3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
CID 106136322
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[(4-propan-2-yloxybutylamino)methyl]benzenecarboximidamide
CID 106011956
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
2,4-dichloro-6-[(2-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 78916433

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide (CID 102667377) is 3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide is CC(CNCc1ccc(/C(N)=N/O)cc1Cl)N1CCCC1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
The InChIKey is GIAURBJFJZYOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-11(20-6-2-3-7-20)9-18-10-13-5-4-12(8-14(13)16)15(17)19-21/h4-5,8,11,18,21H,2-3,6-7,9-10H2,1H3,(H2,17,19).
What are the key properties of 3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide has a molecular weight of 310.83 g/mol, XLogP of 2.01, 6 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-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).