3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide

C12H16ClN3O2 — CID 76984188

IUPAC3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(N(CCO)C2CC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O2/c13-10-7-8(12(14)15-18)1-4-11(10)16(5-6-17)9-2-3-9/h1,4,7,9,17-18H,2-3,5-6H2,(H2,14,15)
InChIKeyRDZWGTYVSOWSGA-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.40
Rot. Bonds5

About 3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide

3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 76984188) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
PubChem CID76984188
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(N(CCO)C2CC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O2/c13-10-7-8(12(14)15-18)1-4-11(10)16(5-6-17)9-2-3-9/h1,4,7,9,17-18H,2-3,5-6H2,(H2,14,15)
InChIKeyRDZWGTYVSOWSGA-UHFFFAOYSA-N
XLogP1.40
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.40
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-4-[cyclopentyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76984358
3-chloro-4-[(4-ethylcyclohexyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76997661
3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide
CID 114230237
2-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 54994907
(1R)-1-[3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78940497
2-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 62307954
2-[cyclohexyl(2-hydroxyethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929848
3-chloro-4-[[cyclopropyl(propyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666807
3-chloro-4-[cyclobutylmethyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107398942
3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid
CID 55179695
3-chloro-4-[cyclopentyl(2-hydroxyethyl)amino]benzaldehyde
CID 81145443
3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide
CID 113475743

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide (CID 76984188) is 3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(N(CCO)C2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is RDZWGTYVSOWSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-10-7-8(12(14)15-18)1-4-11(10)16(5-6-17)9-2-3-9/h1,4,7,9,17-18H,2-3,5-6H2,(H2,14,15).
What are the key properties of 3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 269.73 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76984188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).