N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride

C17H26ClN3O3 — CID 89400497

IUPACN-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIInChI=1S/C17H25N3O3.ClH/c18-15-11-14(15)12-7-9-13(10-8-12)19-16(21)5-3-1-2-4-6-17(22)20-23;/h7-10,14-15,23H,1-6,11,18H2,(H,19,21)(H,20,22);1H/t14-,15+;/m0./s1
InChIKeyDKTJJGDDWKTNKJ-LDXVYITESA-N
MW355.87 g/mol
LogP2.71
Rot. Bonds9

About N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride

N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride (PubChem CID 89400497) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride
PubChem CID89400497
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC NameN-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIInChI=1S/C17H25N3O3.ClH/c18-15-11-14(15)12-7-9-13(10-8-12)19-16(21)5-3-1-2-4-6-17(22)20-23;/h7-10,14-15,23H,1-6,11,18H2,(H,19,21)(H,20,22);1H/t14-,15+;/m0./s1
InChIKeyDKTJJGDDWKTNKJ-LDXVYITESA-N
XLogP2.71
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-aminocyclopropyl)phenyl]-N'-hydroxyoctanediamide
CID 86676519
N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide
CID 177374283
N'-[4-[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutyl]phenyl]-N-hydroxy-2-methylbutanediamide
CID 118362902
N'-hydroxy-N-phenyloctanediamide;piperazine
CID 24824516
N-[4-(diethylamino)phenyl]-N'-hydroxyoctanediamide
CID 166628013
7-amino-N-(4-bromophenyl)heptanamide;hydrochloride
CID 119670334
N-(4-cyclopropylphenyl)heptanamide
CID 155735657
[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl] acetate
CID 175537934
N-(3,4-difluorophenyl)-N'-hydroxyoctanediamide
CID 58624316
N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(sulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 125032751
N'-hydroxy-N-[4-[4-(methylamino)-4-oxobutyl]phenyl]octanediamide
CID 126539842
N'-hydroxy-N-[4-[6-(methoxymethyl)-2-phenyl-1,3-dioxan-4-yl]phenyl]octanediamide
CID 23654039

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride?
The IUPAC name of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride (CID 89400497) is N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride.
What is the SMILES notation for N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride?
The canonical SMILES for N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride is Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCCCCCC(=O)NO)cc1.
What is the InChIKey of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride?
The InChIKey is DKTJJGDDWKTNKJ-LDXVYITESA-N. The full InChI is InChI=1S/C17H25N3O3.ClH/c18-15-11-14(15)12-7-9-13(10-8-12)19-16(21)5-3-1-2-4-6-17(22)20-23;/h7-10,14-15,23H,1-6,11,18H2,(H,19,21)(H,20,22);1H/t14-,15+;/m0./s1.
What are the key properties of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride?
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride has a molecular weight of 355.87 g/mol, XLogP of 2.71, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride is sourced from PubChem (CID 89400497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).