methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate

C22H28N4O3 — CID 69191127

IUPACmethyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)CNCCNc2ccccn2)Cc2ccccc21
InChIInChI=1S/C22H28N4O3/c1-29-22(28)14-17-9-13-26(16-18-6-2-3-7-19(17)18)21(27)15-23-11-12-25-20-8-4-5-10-24-20/h2-8,10,17,23H,9,11-16H2,1H3,(H,24,25)
InChIKeyJICLWFMNGNIYTG-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.16
Rot. Bonds8

About methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate

methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate (PubChem CID 69191127) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate
PubChem CID69191127
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)CNCCNc2ccccn2)Cc2ccccc21
InChIInChI=1S/C22H28N4O3/c1-29-22(28)14-17-9-13-26(16-18-6-2-3-7-19(17)18)21(27)15-23-11-12-25-20-8-4-5-10-24-20/h2-8,10,17,23H,9,11-16H2,1H3,(H,24,25)
InChIKeyJICLWFMNGNIYTG-UHFFFAOYSA-N
XLogP2.16
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate (CID 69191127) is methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate is COC(=O)CC1CCN(C(=O)CNCCNc2ccccn2)Cc2ccccc21.
What is the InChIKey of methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
The InChIKey is JICLWFMNGNIYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-22(28)14-17-9-13-26(16-18-6-2-3-7-19(17)18)21(27)15-23-11-12-25-20-8-4-5-10-24-20/h2-8,10,17,23H,9,11-16H2,1H3,(H,24,25).
What are the key properties of methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate?
methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate has a molecular weight of 396.49 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-(pyridin-2-ylamino)ethylamino]acetyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate is sourced from PubChem (CID 69191127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).