N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide

C13H19ClN4 — CID 99851350

IUPACN'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide
SMILESN/C(=N\Cc1ccc(Cl)cn1)N1CCCCCC1
InChIInChI=1S/C13H19ClN4/c14-11-5-6-12(16-9-11)10-17-13(15)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2,(H2,15,17)
InChIKeyXHGITMHKLNMZRF-UHFFFAOYSA-N
MW266.78 g/mol
LogP2.43
Rot. Bonds2

About N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide

N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide (PubChem CID 99851350) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide
PubChem CID99851350
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC NameN'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide
SMILESN/C(=N\Cc1ccc(Cl)cn1)N1CCCCCC1
InChIInChI=1S/C13H19ClN4/c14-11-5-6-12(16-9-11)10-17-13(15)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2,(H2,15,17)
InChIKeyXHGITMHKLNMZRF-UHFFFAOYSA-N
XLogP2.43
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(5-fluoro-2-pyridinyl)methyl]azepane-1-carboximidamide
CID 119164304
N'-[(6-chloro-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111041986
N'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide
CID 111045730
N'-[(5-methoxy-2-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 120580585
N'-[2-(4-chlorophenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111024810
N'-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]piperidine-1-carboximidamide
CID 75426956
N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048899
N'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290
N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride
CID 142720634
N'-(pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111023397
N'-[(4-chloro-2-iodophenyl)methyl]azetidine-1-carboximidamide
CID 122095649
4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111048884

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide?
The IUPAC name of N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide (CID 99851350) is N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide is N/C(=N\Cc1ccc(Cl)cn1)N1CCCCCC1.
What is the InChIKey of N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide?
The InChIKey is XHGITMHKLNMZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4/c14-11-5-6-12(16-9-11)10-17-13(15)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2,(H2,15,17).
What are the key properties of N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide?
N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide has a molecular weight of 266.78 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide is sourced from PubChem (CID 99851350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).