N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide

C25H37N3O3 — CID 110260598

IUPACN-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)CN1CCC(C2CC=CCN(CCOC)C2=O)CC1)c1cccc(C)c1
InChIInChI=1S/C25H37N3O3/c1-4-28(22-9-7-8-20(2)18-22)24(29)19-26-14-11-21(12-15-26)23-10-5-6-13-27(25(23)30)16-17-31-3/h5-9,18,21,23H,4,10-17,19H2,1-3H3
InChIKeyYHQRUXFNHYGETJ-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.11
Rot. Bonds8

About N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide

N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 110260598) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID110260598
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC NameN-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)CN1CCC(C2CC=CCN(CCOC)C2=O)CC1)c1cccc(C)c1
InChIInChI=1S/C25H37N3O3/c1-4-28(22-9-7-8-20(2)18-22)24(29)19-26-14-11-21(12-15-26)23-10-5-6-13-27(25(23)30)16-17-31-3/h5-9,18,21,23H,4,10-17,19H2,1-3H3
InChIKeyYHQRUXFNHYGETJ-UHFFFAOYSA-N
XLogP3.11
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide (CID 110260598) is N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide is CCN(C(=O)CN1CCC(C2CC=CCN(CCOC)C2=O)CC1)c1cccc(C)c1.
What is the InChIKey of N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is YHQRUXFNHYGETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-4-28(22-9-7-8-20(2)18-22)24(29)19-26-14-11-21(12-15-26)23-10-5-6-13-27(25(23)30)16-17-31-3/h5-9,18,21,23H,4,10-17,19H2,1-3H3.
What are the key properties of N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide?
N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 427.59 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 110260598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).