3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

C15H21ClN4O — CID 102667217

IUPAC3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNC2CCN3CCCC23)c(Cl)c1
InChIInChI=1S/C15H21ClN4O/c16-12-8-10(15(17)19-21)3-4-11(12)9-18-13-5-7-20-6-1-2-14(13)20/h3-4,8,13-14,18,21H,1-2,5-7,9H2,(H2,17,19)
InChIKeyAYKKEWRVARQZTI-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.76
Rot. Bonds4

About 3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 102667217) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID102667217
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNC2CCN3CCCC23)c(Cl)c1
InChIInChI=1S/C15H21ClN4O/c16-12-8-10(15(17)19-21)3-4-11(12)9-18-13-5-7-20-6-1-2-14(13)20/h3-4,8,13-14,18,21H,1-2,5-7,9H2,(H2,17,19)
InChIKeyAYKKEWRVARQZTI-UHFFFAOYSA-N
XLogP1.76
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.76
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'}

Analyze 3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032625
3-chloro-N'-hydroxy-4-[[(2-methylcyclopentyl)amino]methyl]benzenecarboximidamide
CID 102667145
3-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031167
3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide
CID 106019409
3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
CID 102667392
N-[(2,5-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 65316441
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102666797
3-chloro-N'-hydroxy-4-[(4-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 102666939
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide
CID 114480105
3-chloro-N'-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102666772
3-chloro-N'-hydroxy-4-[[(2-methylcyclopentyl)methylamino]methyl]benzenecarboximidamide
CID 107418885
N-[(3,4-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752203

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 102667217) is 3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(CNC2CCN3CCCC23)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is AYKKEWRVARQZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c16-12-8-10(15(17)19-21)3-4-11(12)9-18-13-5-7-20-6-1-2-14(13)20/h3-4,8,13-14,18,21H,1-2,5-7,9H2,(H2,17,19).
What are the key properties of 3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 308.81 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102667217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).