N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide

C26H27N3O4 — CID 46075062

IUPACN-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide
SMILESCCN(CC)C1=Nc2ccccc2Oc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc21
InChIInChI=1S/C26H27N3O4/c1-5-29(6-2)25-21-15-18(11-12-23(21)33-24-10-8-7-9-22(24)28-25)27-26(30)17-13-19(31-3)16-20(14-17)32-4/h7-16H,5-6H2,1-4H3,(H,27,30)
InChIKeyUHKSTDJCCKVRQX-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.48
Rot. Bonds6

About N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide

N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide (PubChem CID 46075062) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide
PubChem CID46075062
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide
SMILESCCN(CC)C1=Nc2ccccc2Oc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc21
InChIInChI=1S/C26H27N3O4/c1-5-29(6-2)25-21-15-18(11-12-23(21)33-24-10-8-7-9-22(24)28-25)27-26(30)17-13-19(31-3)16-20(14-17)32-4/h7-16H,5-6H2,1-4H3,(H,27,30)
InChIKeyUHKSTDJCCKVRQX-UHFFFAOYSA-N
XLogP5.48
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[benzyl(ethyl)amino]-3-pyridinyl]-3,5-dimethoxybenzamide
CID 113012586
3,5-dimethoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947451
N-[4-[ethyl(propan-2-yl)amino]phenyl]-3,5-dimethoxybenzamide
CID 7406846
2-(3-methoxyphenyl)-N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 42685307
N-[6-(diethylamino)pyrimidin-4-yl]-3,5-dimethoxybenzamide
CID 65389157
N-[3-amino-4-(diethylamino)phenyl]-3-methoxybenzamide
CID 91676464
N-[5-(diethylamino)-2-pyridinyl]-3,5-dimethoxybenzamide
CID 113029690
N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide
CID 70225171
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3,5-dimethoxybenzamide
CID 1015782
3,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 2791610
N-[4-[(2-fluorophenyl)methylamino]phenyl]-3,5-dimethoxybenzamide
CID 112982381
4-(diethylamino)-N-(4-methoxyphenyl)benzamide
CID 23965088

Frequently Asked Questions

What is the IUPAC name of N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide (CID 46075062) is N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide is CCN(CC)C1=Nc2ccccc2Oc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc21.
What is the InChIKey of N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide?
The InChIKey is UHKSTDJCCKVRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-5-29(6-2)25-21-15-18(11-12-23(21)33-24-10-8-7-9-22(24)28-25)27-26(30)17-13-19(31-3)16-20(14-17)32-4/h7-16H,5-6H2,1-4H3,(H,27,30).
What are the key properties of N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide?
N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide has a molecular weight of 445.52 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 46075062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).