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4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide

C17H17ClN2O — CID 102664711

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(CNCC2Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H17ClN2O/c18-16-8-12(17(19)21)5-6-13(16)9-20-10-14-7-11-3-1-2-4-15(11)14/h1-6,8,14,20H,7,9-10H2,(H2,19,21)
InChIKeyOAYJZJKOEPVLOE-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.87
Rot. Bonds5

About 4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide

4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide (PubChem CID 102664711) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide
PubChem CID102664711
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(CNCC2Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H17ClN2O/c18-16-8-12(17(19)21)5-6-13(16)9-20-10-14-7-11-3-1-2-4-15(11)14/h1-6,8,14,20H,7,9-10H2,(H2,19,21)
InChIKeyOAYJZJKOEPVLOE-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide?
The IUPAC name of 4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide (CID 102664711) is 4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide.
What is the SMILES notation for 4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide?
The canonical SMILES for 4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide is NC(=O)c1ccc(CNCC2Cc3ccccc32)c(Cl)c1.
What is the InChIKey of 4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide?
The InChIKey is OAYJZJKOEPVLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-16-8-12(17(19)21)5-6-13(16)9-20-10-14-7-11-3-1-2-4-15(11)14/h1-6,8,14,20H,7,9-10H2,(H2,19,21).
What are the key properties of 4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide?
4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide has a molecular weight of 300.79 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide is sourced from PubChem (CID 102664711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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