7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C24H32ClN3O — CID 90056889

IUPAC7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCN(c1ccc(OC2CCC(C)(C)CC2)nc1)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C24H32ClN3O/c1-24(2)12-8-19(9-13-24)29-22-7-5-18(16-27-22)28(3)23-20-11-15-26-14-10-17(20)4-6-21(23)25/h4-7,16,19,26H,8-15H2,1-3H3
InChIKeyIDHQAVASBUESGS-UHFFFAOYSA-N
MW413.99 g/mol
LogP5.54
Rot. Bonds4

About 7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 90056889) has the molecular formula C24H32ClN3O and a molecular weight of 413.99 g/mol. Its IUPAC name is 7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID90056889
Molecular FormulaC24H32ClN3O
Molecular Weight413.99 g/mol
Exact Mass413.22
IUPAC Name7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCN(c1ccc(OC2CCC(C)(C)CC2)nc1)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C24H32ClN3O/c1-24(2)12-8-19(9-13-24)29-22-7-5-18(16-27-22)28(3)23-20-11-15-26-14-10-17(20)4-6-21(23)25/h4-7,16,19,26H,8-15H2,1-3H3
InChIKeyIDHQAVASBUESGS-UHFFFAOYSA-N
XLogP5.54
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 90056889) is 7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CN(c1ccc(OC2CCC(C)(C)CC2)nc1)c1c(Cl)ccc2c1CCNCC2.
What is the InChIKey of 7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is IDHQAVASBUESGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O/c1-24(2)12-8-19(9-13-24)29-22-7-5-18(16-27-22)28(3)23-20-11-15-26-14-10-17(20)4-6-21(23)25/h4-7,16,19,26H,8-15H2,1-3H3.
What are the key properties of 7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 413.99 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[6-(4,4-dimethylcyclohexyl)oxy-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 90056889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).