(3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine

C25H33NO3 — CID 130287677

IUPAC(3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine
SMILESCCOCCOCCc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1CO2
InChIInChI=1S/C25H33NO3/c1-4-27-16-17-28-15-13-20-11-12-25-24(18-20)23(10-7-14-26(2)3)22-9-6-5-8-21(22)19-29-25/h5-6,8-12,18H,4,7,13-17,19H2,1-3H3/b23-10-
InChIKeyHNDCCHKMBCPRKU-RMORIDSASA-N
MW395.54 g/mol
LogP4.56
Rot. Bonds10

About (3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine

(3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine (PubChem CID 130287677) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine
PubChem CID130287677
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine
SMILESCCOCCOCCc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1CO2
InChIInChI=1S/C25H33NO3/c1-4-27-16-17-28-15-13-20-11-12-25-24(18-20)23(10-7-14-26(2)3)22-9-6-5-8-21(22)19-29-25/h5-6,8-12,18H,4,7,13-17,19H2,1-3H3/b23-10-
InChIKeyHNDCCHKMBCPRKU-RMORIDSASA-N
XLogP4.56
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine with MolForge

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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
3-(2-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 54366501
(3Z)-3-(2-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 67781692
propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride
CID 175674397
2-[(11E)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid
CID 46842041
3-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 151240600
2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 143164210
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-diethylpropan-1-amine
CID 139024692
(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine
CID 59586813
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methyl-N-trimethylsilylpropan-1-amine
CID 91709650
2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 70876110
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine?
The IUPAC name of (3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine (CID 130287677) is (3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine is CCOCCOCCc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1CO2.
What is the InChIKey of (3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine?
The InChIKey is HNDCCHKMBCPRKU-RMORIDSASA-N. The full InChI is InChI=1S/C25H33NO3/c1-4-27-16-17-28-15-13-20-11-12-25-24(18-20)23(10-7-14-26(2)3)22-9-6-5-8-21(22)19-29-25/h5-6,8-12,18H,4,7,13-17,19H2,1-3H3/b23-10-.
What are the key properties of (3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine?
(3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine has a molecular weight of 395.54 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 130287677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).