N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C19H22N2O3 — CID 72894266

IUPACN-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCCOc1ncccc1CNC(=O)C1CCOc2ccccc2C1
InChIInChI=1S/C19H22N2O3/c1-2-23-19-16(7-5-10-20-19)13-21-18(22)15-9-11-24-17-8-4-3-6-14(17)12-15/h3-8,10,15H,2,9,11-13H2,1H3,(H,21,22)
InChIKeyLPWDMWYTQRDFHB-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.74
Rot. Bonds5

About N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 72894266) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID72894266
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC NameN-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCCOc1ncccc1CNC(=O)C1CCOc2ccccc2C1
InChIInChI=1S/C19H22N2O3/c1-2-23-19-16(7-5-10-20-19)13-21-18(22)15-9-11-24-17-8-4-3-6-14(17)12-15/h3-8,10,15H,2,9,11-13H2,1H3,(H,21,22)
InChIKeyLPWDMWYTQRDFHB-UHFFFAOYSA-N
XLogP2.74
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethoxy-3-pyridinyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 134004650
1-cyclopentyl-N-[(2-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 72936301
N-[(2-ethoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640228
cis-(1R,2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 38537729
N-[(2-ethoxy-3-pyridinyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 37487616
(3R)-1-[2-(dimethylamino)ethyl]-N-[(2-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95923495
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111950250
(3S)-1-[2-(dimethylamino)ethyl]-N-[(2-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95923496
(3S)-N-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713220
(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97275205
N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72872678
(4R)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446028

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 72894266) is N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is CCOc1ncccc1CNC(=O)C1CCOc2ccccc2C1.
What is the InChIKey of N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is LPWDMWYTQRDFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-23-19-16(7-5-10-20-19)13-21-18(22)15-9-11-24-17-8-4-3-6-14(17)12-15/h3-8,10,15H,2,9,11-13H2,1H3,(H,21,22).
What are the key properties of N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 72894266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).