3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

C20H22N2O4 — CID 72918967

IUPAC3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
SMILESNC(=O)COc1cccc(C(=O)NCC2CCOc3ccccc3C2)c1
InChIInChI=1S/C20H22N2O4/c21-19(23)13-26-17-6-3-5-16(11-17)20(24)22-12-14-8-9-25-18-7-2-1-4-15(18)10-14/h1-7,11,14H,8-10,12-13H2,(H2,21,23)(H,22,24)
InChIKeyPJWOQRUARDSDAN-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.92
Rot. Bonds6

About 3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide (PubChem CID 72918967) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
PubChem CID72918967
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
SMILESNC(=O)COc1cccc(C(=O)NCC2CCOc3ccccc3C2)c1
InChIInChI=1S/C20H22N2O4/c21-19(23)13-26-17-6-3-5-16(11-17)20(24)22-12-14-8-9-25-18-7-2-1-4-15(18)10-14/h1-7,11,14H,8-10,12-13H2,(H2,21,23)(H,22,24)
InChIKeyPJWOQRUARDSDAN-UHFFFAOYSA-N
XLogP1.92
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 97188851
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
CID 74242329
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)tetrazolo[1,5-a]pyridine-7-carboxamide
CID 72933735
1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
CID 72888259
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
2-[3-[(2-methyloxan-4-yl)methylcarbamoyl]phenoxy]acetic acid
CID 120552523
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 118790782
2-ethyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyridine-4-carboxamide
CID 72900967
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 72928083
3-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethoxy]benzamide
CID 94648224
2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72901594
1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
CID 97207350

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide?
The IUPAC name of 3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide (CID 72918967) is 3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide.
What is the SMILES notation for 3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide?
The canonical SMILES for 3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide is NC(=O)COc1cccc(C(=O)NCC2CCOc3ccccc3C2)c1.
What is the InChIKey of 3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide?
The InChIKey is PJWOQRUARDSDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c21-19(23)13-26-17-6-3-5-16(11-17)20(24)22-12-14-8-9-25-18-7-2-1-4-15(18)10-14/h1-7,11,14H,8-10,12-13H2,(H2,21,23)(H,22,24).
What are the key properties of 3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide?
3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide has a molecular weight of 354.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide is sourced from PubChem (CID 72918967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).