N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide

C27H32N2O2 — CID 11441441

IUPACN,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide
SMILESC=CCN1CCC(=C2c3ccccc3COc3cc(C(=O)N(CC)CC)ccc32)CC1
InChIInChI=1S/C27H32N2O2/c1-4-15-28-16-13-20(14-17-28)26-23-10-8-7-9-22(23)19-31-25-18-21(11-12-24(25)26)27(30)29(5-2)6-3/h4,7-12,18H,1,5-6,13-17,19H2,2-3H3
InChIKeyUDOPNKJQTZZEGA-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.14
Rot. Bonds5

About N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide

N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide (PubChem CID 11441441) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide
PubChem CID11441441
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC NameN,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide
SMILESC=CCN1CCC(=C2c3ccccc3COc3cc(C(=O)N(CC)CC)ccc32)CC1
InChIInChI=1S/C27H32N2O2/c1-4-15-28-16-13-20(14-17-28)26-23-10-8-7-9-22(23)19-31-25-18-21(11-12-24(25)26)27(30)29(5-2)6-3/h4,7-12,18H,1,5-6,13-17,19H2,2-3H3
InChIKeyUDOPNKJQTZZEGA-UHFFFAOYSA-N
XLogP5.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide?
The IUPAC name of N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide (CID 11441441) is N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide?
The canonical SMILES for N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide is C=CCN1CCC(=C2c3ccccc3COc3cc(C(=O)N(CC)CC)ccc32)CC1.
What is the InChIKey of N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide?
The InChIKey is UDOPNKJQTZZEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-4-15-28-16-13-20(14-17-28)26-23-10-8-7-9-22(23)19-31-25-18-21(11-12-24(25)26)27(30)29(5-2)6-3/h4,7-12,18H,1,5-6,13-17,19H2,2-3H3.
What are the key properties of N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide?
N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-11-(1-prop-2-enylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepine-3-carboxamide is sourced from PubChem (CID 11441441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).