3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide

C16H17ClN4 — CID 107060313

IUPAC3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(N2CCc3ccccc3CC2)c1Cl
InChIInChI=1S/C16H17ClN4/c17-14-13(15(18)19)5-8-20-16(14)21-9-6-11-3-1-2-4-12(11)7-10-21/h1-5,8H,6-7,9-10H2,(H3,18,19)
InChIKeyWTJXJYNYCVUHLX-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.62
Rot. Bonds2

About 3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide

3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide (PubChem CID 107060313) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide.

Molecular Properties

Compound Name3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide
PubChem CID107060313
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(N2CCc3ccccc3CC2)c1Cl
InChIInChI=1S/C16H17ClN4/c17-14-13(15(18)19)5-8-20-16(14)21-9-6-11-3-1-2-4-12(11)7-10-21/h1-5,8H,6-7,9-10H2,(H3,18,19)
InChIKeyWTJXJYNYCVUHLX-UHFFFAOYSA-N
XLogP2.62
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.62
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'}

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Related Compounds

3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide
CID 107223271
3-chloro-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyridine-4-carboximidamide
CID 107060208
3-chloro-2-(3-methylthiomorpholin-4-yl)pyridine-4-carboximidamide
CID 107060304
3-chloro-2-(2-methylimidazol-1-yl)pyridine-4-carboximidamide
CID 107060421
3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide
CID 62684896
2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide
CID 62502771
3-chloro-2-(2,3-dihydro-1H-inden-5-yloxy)pyridine-4-carboximidamide
CID 107060519
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide
CID 81278399
3-chloro-2-phenylmethoxypyridine-4-carboximidamide
CID 107060468
3-(4-methylpiperazin-1-yl)pyrazine-2-carboximidamide
CID 62683691
3-chloro-2-quinazolin-4-ylsulfanylpyridine-4-carboximidamide
CID 107060940
5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide
CID 63153099

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide?
The IUPAC name of 3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide (CID 107060313) is 3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide.
What is the SMILES notation for 3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide?
The canonical SMILES for 3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide is [H]/N=C(\N)c1ccnc(N2CCc3ccccc3CC2)c1Cl.
What is the InChIKey of 3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide?
The InChIKey is WTJXJYNYCVUHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c17-14-13(15(18)19)5-8-20-16(14)21-9-6-11-3-1-2-4-12(11)7-10-21/h1-5,8H,6-7,9-10H2,(H3,18,19).
What are the key properties of 3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide?
3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide has a molecular weight of 300.79 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-4-carboximidamide is sourced from PubChem (CID 107060313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).