N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide

C19H23NO2 — CID 143584387

IUPACN-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide
SMILESC/C=C\C1=C(C)OCc2ccccc2/C1=C\CCN(C)C=O
InChIInChI=1S/C19H23NO2/c1-4-8-17-15(2)22-13-16-9-5-6-10-18(16)19(17)11-7-12-20(3)14-21/h4-6,8-11,14H,7,12-13H2,1-3H3/b8-4-,19-11-
InChIKeyFIEGPBJPUJKELH-BRJVRNHGSA-N
MW297.40 g/mol
LogP3.93
Rot. Bonds5

About N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide

N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide (PubChem CID 143584387) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide.

Molecular Properties

Compound NameN-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide
PubChem CID143584387
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC NameN-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide
SMILESC/C=C\C1=C(C)OCc2ccccc2/C1=C\CCN(C)C=O
InChIInChI=1S/C19H23NO2/c1-4-8-17-15(2)22-13-16-9-5-6-10-18(16)19(17)11-7-12-20(3)14-21/h4-6,8-11,14H,7,12-13H2,1-3H3/b8-4-,19-11-
InChIKeyFIEGPBJPUJKELH-BRJVRNHGSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide?
The IUPAC name of N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide (CID 143584387) is N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide.
What is the SMILES notation for N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide?
The canonical SMILES for N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide is C/C=C\C1=C(C)OCc2ccccc2/C1=C\CCN(C)C=O.
What is the InChIKey of N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide?
The InChIKey is FIEGPBJPUJKELH-BRJVRNHGSA-N. The full InChI is InChI=1S/C19H23NO2/c1-4-8-17-15(2)22-13-16-9-5-6-10-18(16)19(17)11-7-12-20(3)14-21/h4-6,8-11,14H,7,12-13H2,1-3H3/b8-4-,19-11-.
What are the key properties of N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide?
N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide has a molecular weight of 297.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide is sourced from PubChem (CID 143584387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).