1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide

C13H18ClN3O — CID 77041309

IUPAC1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
SMILESNC(=NO)C1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C13H18ClN3O/c14-12-6-2-1-4-10(12)8-17-7-3-5-11(9-17)13(15)16-18/h1-2,4,6,11,18H,3,5,7-9H2,(H2,15,16)
InChIKeyBHFMTTXFTQXAMZ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.30
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide

1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide (PubChem CID 77041309) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
PubChem CID77041309
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
SMILESNC(=NO)C1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C13H18ClN3O/c14-12-6-2-1-4-10(12)8-17-7-3-5-11(9-17)13(15)16-18/h1-2,4,6,11,18H,3,5,7-9H2,(H2,15,16)
InChIKeyBHFMTTXFTQXAMZ-UHFFFAOYSA-N
XLogP2.30
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
1-[(2-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
CID 77041991
1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
CID 103046735
(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-ol
CID 24904413
(3R)-1-[(2-chlorophenyl)methyl]-3-methylpiperidine
CID 42550070
1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036297
N'-hydroxy-1-(pyridin-2-ylmethyl)piperidine-3-carboximidamide
CID 77041469
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770544
(3R)-N-benzhydryl-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 38102879
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
2-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728383

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide (CID 77041309) is 1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide is NC(=NO)C1CCCN(Cc2ccccc2Cl)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide?
The InChIKey is BHFMTTXFTQXAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c14-12-6-2-1-4-10(12)8-17-7-3-5-11(9-17)13(15)16-18/h1-2,4,6,11,18H,3,5,7-9H2,(H2,15,16).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide?
1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide has a molecular weight of 267.76 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide is sourced from PubChem (CID 77041309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).