2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide

C26H32N2O3 — CID 143164210

IUPAC2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)NCC3CCCO3)cc21
InChIInChI=1S/C26H32N2O3/c1-28(2)13-5-10-23-22-9-4-3-7-20(22)18-31-25-12-11-19(15-24(23)25)16-26(29)27-17-21-8-6-14-30-21/h3-4,7,9-12,15,21H,5-6,8,13-14,16-18H2,1-2H3,(H,27,29)/b23-10-
InChIKeyZAMSONPGEFKEFY-RMORIDSASA-N
MW420.55 g/mol
LogP3.80
Rot. Bonds7

About 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 143164210) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID143164210
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)NCC3CCCO3)cc21
InChIInChI=1S/C26H32N2O3/c1-28(2)13-5-10-23-22-9-4-3-7-20(22)18-31-25-12-11-19(15-24(23)25)16-26(29)27-17-21-8-6-14-30-21/h3-4,7,9-12,15,21H,5-6,8,13-14,16-18H2,1-2H3,(H,27,29)/b23-10-
InChIKeyZAMSONPGEFKEFY-RMORIDSASA-N
XLogP3.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine
CID 87686428
2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 70876110
(3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine
CID 130287677
2-[(11Z)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6,6-dideuteriobenzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid
CID 46841591
2-(3-iodophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 97077481
3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid
CID 67789768
methyl 2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 71315783
N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168436
3-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 151240600
2-(4-methylphenyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
CID 112991346
N'-benzyl-N'-methyl-N-(oxolan-2-ylmethyl)propanediamide
CID 108943617
2-[benzyl(methyl)amino]-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 94216554

Frequently Asked Questions

What is the IUPAC name of 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 143164210) is 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide is CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)NCC3CCCO3)cc21.
What is the InChIKey of 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ZAMSONPGEFKEFY-RMORIDSASA-N. The full InChI is InChI=1S/C26H32N2O3/c1-28(2)13-5-10-23-22-9-4-3-7-20(22)18-31-25-12-11-19(15-24(23)25)16-26(29)27-17-21-8-6-14-30-21/h3-4,7,9-12,15,21H,5-6,8,13-14,16-18H2,1-2H3,(H,27,29)/b23-10-.
What are the key properties of 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 420.55 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 143164210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).