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

C22H28ClN3O — CID 90056776

IUPAC7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(COC3CCCC3)nc1)CCNCC2
InChIInChI=1S/C22H28ClN3O/c23-21-8-6-17-9-11-24-12-10-20(17)22(21)26-14-16-5-7-18(25-13-16)15-27-19-3-1-2-4-19/h5-8,13,19,24,26H,1-4,9-12,14-15H2
InChIKeyUIOXOLHZDWGWPC-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.49
Rot. Bonds6

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

7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 90056776) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID90056776
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(COC3CCCC3)nc1)CCNCC2
InChIInChI=1S/C22H28ClN3O/c23-21-8-6-17-9-11-24-12-10-20(17)22(21)26-14-16-5-7-18(25-13-16)15-27-19-3-1-2-4-19/h5-8,13,19,24,26H,1-4,9-12,14-15H2
InChIKeyUIOXOLHZDWGWPC-UHFFFAOYSA-N
XLogP4.49
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 90056776) is 7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc(COC3CCCC3)nc1)CCNCC2.
What is the InChIKey of 7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is UIOXOLHZDWGWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c23-21-8-6-17-9-11-24-12-10-20(17)22(21)26-14-16-5-7-18(25-13-16)15-27-19-3-1-2-4-19/h5-8,13,19,24,26H,1-4,9-12,14-15H2.
What are the key properties of 7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 385.94 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 90056776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).