2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide

C26H33Cl2N3O — CID 143097706

IUPAC2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide
SMILESCN(C(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1Cl)C1CCCCCC1
InChIInChI=1S/C26H33Cl2N3O/c1-31(20-6-4-2-3-5-7-20)26(32)22-10-8-18(16-24(22)28)17-30-25-21-13-15-29-14-12-19(21)9-11-23(25)27/h8-11,16,20,29-30H,2-7,12-15,17H2,1H3
InChIKeyAPAOOPAMEZEYRD-UHFFFAOYSA-N
MW474.48 g/mol
LogP6.09
Rot. Bonds5

About 2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide

2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide (PubChem CID 143097706) has the molecular formula C26H33Cl2N3O and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide
PubChem CID143097706
Molecular FormulaC26H33Cl2N3O
Molecular Weight474.48 g/mol
Exact Mass473.20
IUPAC Name2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide
SMILESCN(C(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1Cl)C1CCCCCC1
InChIInChI=1S/C26H33Cl2N3O/c1-31(20-6-4-2-3-5-7-20)26(32)22-10-8-18(16-24(22)28)17-30-25-21-13-15-29-14-12-19(21)9-11-23(25)27/h8-11,16,20,29-30H,2-7,12-15,17H2,1H3
InChIKeyAPAOOPAMEZEYRD-UHFFFAOYSA-N
XLogP6.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide (CID 143097706) is 2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide is CN(C(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1Cl)C1CCCCCC1.
What is the InChIKey of 2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide?
The InChIKey is APAOOPAMEZEYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O/c1-31(20-6-4-2-3-5-7-20)26(32)22-10-8-18(16-24(22)28)17-30-25-21-13-15-29-14-12-19(21)9-11-23(25)27/h8-11,16,20,29-30H,2-7,12-15,17H2,1H3.
What are the key properties of 2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide?
2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide has a molecular weight of 474.48 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide is sourced from PubChem (CID 143097706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).