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

C24H32ClN3 — CID 66707202

IUPAC7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(c1ccc(N(C)c2c(Cl)ccc3c2CCNCC3)cn1)C1CCCCC1
InChIInChI=1S/C24H32ClN3/c1-17(18-6-4-3-5-7-18)23-11-9-20(16-27-23)28(2)24-21-13-15-26-14-12-19(21)8-10-22(24)25/h8-11,16-18,26H,3-7,12-15H2,1-2H3
InChIKeyUHSDNBKVWDUGSQ-UHFFFAOYSA-N
MW397.99 g/mol
LogP5.87
Rot. Bonds4

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

7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66707202) has the molecular formula C24H32ClN3 and a molecular weight of 397.99 g/mol. Its IUPAC name is 7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66707202
Molecular FormulaC24H32ClN3
Molecular Weight397.99 g/mol
Exact Mass397.23
IUPAC Name7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(c1ccc(N(C)c2c(Cl)ccc3c2CCNCC3)cn1)C1CCCCC1
InChIInChI=1S/C24H32ClN3/c1-17(18-6-4-3-5-7-18)23-11-9-20(16-27-23)28(2)24-21-13-15-26-14-12-19(21)8-10-22(24)25/h8-11,16-18,26H,3-7,12-15H2,1-2H3
InChIKeyUHSDNBKVWDUGSQ-UHFFFAOYSA-N
XLogP5.87
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.99
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66707202) is 7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CC(c1ccc(N(C)c2c(Cl)ccc3c2CCNCC3)cn1)C1CCCCC1.
What is the InChIKey of 7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is UHSDNBKVWDUGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3/c1-17(18-6-4-3-5-7-18)23-11-9-20(16-27-23)28(2)24-21-13-15-26-14-12-19(21)8-10-22(24)25/h8-11,16-18,26H,3-7,12-15H2,1-2H3.
What are the key properties of 7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 397.99 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[6-(1-cyclohexylethyl)-3-pyridinyl]-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66707202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).