methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate

C17H26N2O2 — CID 103981137

IUPACmethyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NC1CCNCc2ccccc21
InChIInChI=1S/C17H26N2O2/c1-12(2)10-16(17(20)21-3)19-15-8-9-18-11-13-6-4-5-7-14(13)15/h4-7,12,15-16,18-19H,8-11H2,1-3H3
InChIKeyUCLOXAIJFBFBRP-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.40
Rot. Bonds5

About methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate

methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate (PubChem CID 103981137) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate
PubChem CID103981137
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NC1CCNCc2ccccc21
InChIInChI=1S/C17H26N2O2/c1-12(2)10-16(17(20)21-3)19-15-8-9-18-11-13-6-4-5-7-14(13)15/h4-7,12,15-16,18-19H,8-11H2,1-3H3
InChIKeyUCLOXAIJFBFBRP-UHFFFAOYSA-N
XLogP2.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate 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 methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate (CID 103981137) is methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate is COC(=O)C(CC(C)C)NC1CCNCc2ccccc21.
What is the InChIKey of methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate?
The InChIKey is UCLOXAIJFBFBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)10-16(17(20)21-3)19-15-8-9-18-11-13-6-4-5-7-14(13)15/h4-7,12,15-16,18-19H,8-11H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate?
methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate has a molecular weight of 290.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentanoate is sourced from PubChem (CID 103981137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).