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

C17H18ClN3 — CID 63153099

IUPAC5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1N1CCCc2ccccc2C1
InChIInChI=1S/C17H18ClN3/c18-14-7-8-16(15(10-14)17(19)20)21-9-3-6-12-4-1-2-5-13(12)11-21/h1-2,4-5,7-8,10H,3,6,9,11H2,(H3,19,20)
InChIKeyUFVZTOIMAIERQK-UHFFFAOYSA-N
MW299.81 g/mol
LogP3.58
Rot. Bonds2

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

5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide (PubChem CID 63153099) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide
PubChem CID63153099
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1N1CCCc2ccccc2C1
InChIInChI=1S/C17H18ClN3/c18-14-7-8-16(15(10-14)17(19)20)21-9-3-6-12-4-1-2-5-13(12)11-21/h1-2,4-5,7-8,10H,3,6,9,11H2,(H3,19,20)
InChIKeyUFVZTOIMAIERQK-UHFFFAOYSA-N
XLogP3.58
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.58
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide?
The IUPAC name of 5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide (CID 63153099) is 5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide.
What is the SMILES notation for 5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide?
The canonical SMILES for 5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide is [H]/N=C(\N)c1cc(Cl)ccc1N1CCCc2ccccc2C1.
What is the InChIKey of 5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide?
The InChIKey is UFVZTOIMAIERQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c18-14-7-8-16(15(10-14)17(19)20)21-9-3-6-12-4-1-2-5-13(12)11-21/h1-2,4-5,7-8,10H,3,6,9,11H2,(H3,19,20).
What are the key properties of 5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide?
5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide has a molecular weight of 299.81 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarboximidamide is sourced from PubChem (CID 63153099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).