(3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone

C24H30N2O — CID 19905250

IUPAC(3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(CC3Cc4ccccc4CCN3)CC2)c1
InChIInChI=1S/C24H30N2O/c1-18-5-4-8-22(15-18)24(27)26-13-10-19(11-14-26)16-23-17-21-7-3-2-6-20(21)9-12-25-23/h2-8,15,19,23,25H,9-14,16-17H2,1H3
InChIKeyIFYWIEHYHUZBNE-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.99
Rot. Bonds3

About (3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone

(3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone (PubChem CID 19905250) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is (3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone
PubChem CID19905250
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name(3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(CC3Cc4ccccc4CCN3)CC2)c1
InChIInChI=1S/C24H30N2O/c1-18-5-4-8-22(15-18)24(27)26-13-10-19(11-14-26)16-23-17-21-7-3-2-6-20(21)9-12-25-23/h2-8,15,19,23,25H,9-14,16-17H2,1H3
InChIKeyIFYWIEHYHUZBNE-UHFFFAOYSA-N
XLogP3.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone (CID 19905250) is (3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC(CC3Cc4ccccc4CCN3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is IFYWIEHYHUZBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O/c1-18-5-4-8-22(15-18)24(27)26-13-10-19(11-14-26)16-23-17-21-7-3-2-6-20(21)9-12-25-23/h2-8,15,19,23,25H,9-14,16-17H2,1H3.
What are the key properties of (3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone?
(3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 362.52 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-4-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 19905250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).